1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid

C72H70N13O8+ — CID 171637958

IUPAC1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid
SMILESC=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OCCN(c5ccccc5)c5ccc6c(c5)CCC[C@H]6CNc5c[n+](C6COc7ccc(CNc8nccc(-c9cc(C(=O)O)ccn9)n8)cc7C6)ccc5C(=O)O)c4)ncn3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C72H69N13O8/c1-3-28-84-42-60(58-20-26-74-67(58)69(84)87)68(86)81(2)52-22-29-82(30-23-52)66-39-62(78-45-79-66)48-10-8-14-56(37-48)92-33-32-85(53-12-5-4-6-13-53)54-16-17-57-47(35-54)9-7-11-50(57)41-76-64-43-83(31-24-59(64)71(90)91)55-36-51-34-46(15-18-65(51)93-44-55)40-77-72-75-27-21-61(80-72)63-38-49(70(88)89)19-25-73-63/h3-6,8,10,12-21,24-27,31,34-35,37-39,42-43,45,50,52,55,76H,1,7,9,11,22-23,28-30,32-33,36,40-41,44H2,2H3,(H3-,74,75,77,80,87,88,89,90,91)/p+1/t50-,55?/m0/s1
InChIKeyWJJZOWDHYVSZQR-KCOSOQEKSA-O
MW1245.43 g/mol
LogP10.79
Rot. Bonds22

About 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid

1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid (PubChem CID 171637958) has the molecular formula C72H70N13O8+ and a molecular weight of 1245.43 g/mol. Its IUPAC name is 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid
PubChem CID171637958
Molecular FormulaC72H70N13O8+
Molecular Weight1245.43 g/mol
Exact Mass1244.55
IUPAC Name1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid
SMILESC=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OCCN(c5ccccc5)c5ccc6c(c5)CCC[C@H]6CNc5c[n+](C6COc7ccc(CNc8nccc(-c9cc(C(=O)O)ccn9)n8)cc7C6)ccc5C(=O)O)c4)ncn3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C72H69N13O8/c1-3-28-84-42-60(58-20-26-74-67(58)69(84)87)68(86)81(2)52-22-29-82(30-23-52)66-39-62(78-45-79-66)48-10-8-14-56(37-48)92-33-32-85(53-12-5-4-6-13-53)54-16-17-57-47(35-54)9-7-11-50(57)41-76-64-43-83(31-24-59(64)71(90)91)55-36-51-34-46(15-18-65(51)93-44-55)40-77-72-75-27-21-61(80-72)63-38-49(70(88)89)19-25-73-63/h3-6,8,10,12-21,24-27,31,34-35,37-39,42-43,45,50,52,55,76H,1,7,9,11,22-23,28-30,32-33,36,40-41,44H2,2H3,(H3-,74,75,77,80,87,88,89,90,91)/p+1/t50-,55?/m0/s1
InChIKeyWJJZOWDHYVSZQR-KCOSOQEKSA-O
XLogP10.79
TPSA250.03 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.43
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid (CID 171637958) is 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid is C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OCCN(c5ccccc5)c5ccc6c(c5)CCC[C@H]6CNc5c[n+](C6COc7ccc(CNc8nccc(-c9cc(C(=O)O)ccn9)n8)cc7C6)ccc5C(=O)O)c4)ncn3)CC2)c2cc[nH]c2c1=O.
What is the InChIKey of 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid?
The InChIKey is WJJZOWDHYVSZQR-KCOSOQEKSA-O. The full InChI is InChI=1S/C72H69N13O8/c1-3-28-84-42-60(58-20-26-74-67(58)69(84)87)68(86)81(2)52-22-29-82(30-23-52)66-39-62(78-45-79-66)48-10-8-14-56(37-48)92-33-32-85(53-12-5-4-6-13-53)54-16-17-57-47(35-54)9-7-11-50(57)41-76-64-43-83(31-24-59(64)71(90)91)55-36-51-34-46(15-18-65(51)93-44-55)40-77-72-75-27-21-61(80-72)63-38-49(70(88)89)19-25-73-63/h3-6,8,10,12-21,24-27,31,34-35,37-39,42-43,45,50,52,55,76H,1,7,9,11,22-23,28-30,32-33,36,40-41,44H2,2H3,(H3-,74,75,77,80,87,88,89,90,91)/p+1/t50-,55?/m0/s1.
What are the key properties of 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid?
1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid has a molecular weight of 1245.43 g/mol, XLogP of 10.79, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[[4-(4-carboxy-2-pyridinyl)pyrimidin-2-yl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-3-[[(1R)-6-[N-[2-[3-[6-[4-[methyl-(7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carbonyl)amino]piperidin-1-yl]pyrimidin-4-yl]phenoxy]ethyl]anilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 171637958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).