4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C46H55N7O4 — CID 174207515

IUPAC4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC#CCNC1(C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)CC1
InChIInChI=1S/C46H55N7O4/c1-4-22-48-45(2)20-26-52(27-21-45)34-18-24-53(25-19-34)44-49-39-16-13-32(38-30-51(3)43(54)41-36(38)17-23-47-41)29-37(39)42(50-44)46(57-35-14-15-35,33-10-6-5-7-11-33)31-56-40-12-8-9-28-55-40/h1,5-7,10-11,13,16-17,23,29-30,34-35,40,47-48H,8-9,12,14-15,18-22,24-28,31H2,2-3H3
InChIKeyUTTMTRGGABFRGS-UHFFFAOYSA-N
MW769.99 g/mol
LogP6.49
Rot. Bonds12

About 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 174207515) has the molecular formula C46H55N7O4 and a molecular weight of 769.99 g/mol. Its IUPAC name is 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID174207515
Molecular FormulaC46H55N7O4
Molecular Weight769.99 g/mol
Exact Mass769.43
IUPAC Name4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC#CCNC1(C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)CC1
InChIInChI=1S/C46H55N7O4/c1-4-22-48-45(2)20-26-52(27-21-45)34-18-24-53(25-19-34)44-49-39-16-13-32(38-30-51(3)43(54)41-36(38)17-23-47-41)29-37(39)42(50-44)46(57-35-14-15-35,33-10-6-5-7-11-33)31-56-40-12-8-9-28-55-40/h1,5-7,10-11,13,16-17,23,29-30,34-35,40,47-48H,8-9,12,14-15,18-22,24-28,31H2,2-3H3
InChIKeyUTTMTRGGABFRGS-UHFFFAOYSA-N
XLogP6.49
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 174207515) is 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is C#CCNC1(C)CCN(C2CCN(c3nc(C(COC4CCCCO4)(OC4CC4)c4ccccc4)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)CC1.
What is the InChIKey of 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is UTTMTRGGABFRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O4/c1-4-22-48-45(2)20-26-52(27-21-45)34-18-24-53(25-19-34)44-49-39-16-13-32(38-30-51(3)43(54)41-36(38)17-23-47-41)29-37(39)42(50-44)46(57-35-14-15-35,33-10-6-5-7-11-33)31-56-40-12-8-9-28-55-40/h1,5-7,10-11,13,16-17,23,29-30,34-35,40,47-48H,8-9,12,14-15,18-22,24-28,31H2,2-3H3.
What are the key properties of 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 769.99 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-cyclopropyloxy-2-(oxan-2-yloxy)-1-phenylethyl]-2-[4-[4-methyl-4-(prop-2-ynylamino)piperidin-1-yl]piperidin-1-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 174207515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).