(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H43N7O7S — CID 156758066

IUPAC(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCc1cnc(C(=O)NC2CCCCCC=CC3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
InChIInChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/t25?,26?,32?,34?,40-/m1/s1
InChIKeyUAUIUKWPKRJZJV-XJPQQCLNSA-N
MW765.89 g/mol
LogP3.64
Rot. Bonds7

About (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 156758066) has the molecular formula C40H43N7O7S and a molecular weight of 765.89 g/mol. Its IUPAC name is (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID156758066
Molecular FormulaC40H43N7O7S
Molecular Weight765.89 g/mol
Exact Mass765.29
IUPAC Name(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCc1cnc(C(=O)NC2CCCCCC=CC3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
InChIInChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/t25?,26?,32?,34?,40-/m1/s1
InChIKeyUAUIUKWPKRJZJV-XJPQQCLNSA-N
XLogP3.64
TPSA189.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.89
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
CID 131982843
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67298936
(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643580
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 57415626
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71041932
(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 46840877
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59397728
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(9-fluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-5-carboxamide
CID 71042003
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 67289149
methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 46840878
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3,9-difluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 68501473
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 54766181

Frequently Asked Questions

What is the IUPAC name of (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 156758066) is (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cnc(C(=O)NC2CCCCCC=CC3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1.
What is the InChIKey of (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is UAUIUKWPKRJZJV-XJPQQCLNSA-N. The full InChI is InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/t25?,26?,32?,34?,40-/m1/s1.
What are the key properties of (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 765.89 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 156758066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).