[2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C50H53N9O7 — CID 171463619

IUPAC[2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)OCC(OC1CC1)(c1ccccc1)c1nc(N2CCC(C#Cc3ccc(OC)c(N4CCC(=O)NC4=O)c3)CC2)nc2ccc(-c3cn(C)c(=O)c4[nH]ccc34)cc12
InChIInChI=1S/C50H53N9O7/c1-51-23-27-56(2)49(63)65-31-50(66-36-14-15-36,35-8-6-5-7-9-35)45-38-29-34(39-30-57(3)46(61)44-37(39)18-22-52-44)13-16-40(38)53-47(55-45)58-24-19-32(20-25-58)10-11-33-12-17-42(64-4)41(28-33)59-26-21-43(60)54-48(59)62/h5-9,12-13,16-18,22,28-30,32,36,51-52H,14-15,19-21,23-27,31H2,1-4H3,(H,54,60,62)
InChIKeyZIWIINBPYKRXNX-UHFFFAOYSA-N
MW892.03 g/mol
LogP5.91
Rot. Bonds13

About [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 171463619) has the molecular formula C50H53N9O7 and a molecular weight of 892.03 g/mol. Its IUPAC name is [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID171463619
Molecular FormulaC50H53N9O7
Molecular Weight892.03 g/mol
Exact Mass891.41
IUPAC Name[2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)OCC(OC1CC1)(c1ccccc1)c1nc(N2CCC(C#Cc3ccc(OC)c(N4CCC(=O)NC4=O)c3)CC2)nc2ccc(-c3cn(C)c(=O)c4[nH]ccc34)cc12
InChIInChI=1S/C50H53N9O7/c1-51-23-27-56(2)49(63)65-31-50(66-36-14-15-36,35-8-6-5-7-9-35)45-38-29-34(39-30-57(3)46(61)44-37(39)18-22-52-44)13-16-40(38)53-47(55-45)58-24-19-32(20-25-58)10-11-33-12-17-42(64-4)41(28-33)59-26-21-43(60)54-48(59)62/h5-9,12-13,16-18,22,28-30,32,36,51-52H,14-15,19-21,23-27,31H2,1-4H3,(H,54,60,62)
InChIKeyZIWIINBPYKRXNX-UHFFFAOYSA-N
XLogP5.91
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 171463619) is [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)OCC(OC1CC1)(c1ccccc1)c1nc(N2CCC(C#Cc3ccc(OC)c(N4CCC(=O)NC4=O)c3)CC2)nc2ccc(-c3cn(C)c(=O)c4[nH]ccc34)cc12.
What is the InChIKey of [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is ZIWIINBPYKRXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N9O7/c1-51-23-27-56(2)49(63)65-31-50(66-36-14-15-36,35-8-6-5-7-9-35)45-38-29-34(39-30-57(3)46(61)44-37(39)18-22-52-44)13-16-40(38)53-47(55-45)58-24-19-32(20-25-58)10-11-33-12-17-42(64-4)41(28-33)59-26-21-43(60)54-48(59)62/h5-9,12-13,16-18,22,28-30,32,36,51-52H,14-15,19-21,23-27,31H2,1-4H3,(H,54,60,62).
What are the key properties of [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 892.03 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyloxy-2-[2-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]ethynyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 171463619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).