[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C43H58N8O5 — CID 170961761

IUPAC[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)OCC(OC1CC1)(c1ccccc1)c1nc(N2CCC(CN3C[C@@H](C)NC[C@@H]3C)CC2)nc2ccc(-c3cn(C)c(=O)cc3OC)cc12
InChIInChI=1S/C43H58N8O5/c1-29-25-51(30(2)24-45-29)26-31-16-19-50(20-17-31)41-46-37-15-12-32(36-27-49(5)39(52)23-38(36)54-6)22-35(37)40(47-41)43(56-34-13-14-34,33-10-8-7-9-11-33)28-55-42(53)48(4)21-18-44-3/h7-12,15,22-23,27,29-31,34,44-45H,13-14,16-21,24-26,28H2,1-6H3/t29-,30+,43?/m1/s1
InChIKeyFRMKRSDYCHUTAB-UQJKRVIRSA-N
MW766.99 g/mol
LogP4.61
Rot. Bonds14

About [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 170961761) has the molecular formula C43H58N8O5 and a molecular weight of 766.99 g/mol. Its IUPAC name is [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID170961761
Molecular FormulaC43H58N8O5
Molecular Weight766.99 g/mol
Exact Mass766.45
IUPAC Name[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)OCC(OC1CC1)(c1ccccc1)c1nc(N2CCC(CN3C[C@@H](C)NC[C@@H]3C)CC2)nc2ccc(-c3cn(C)c(=O)cc3OC)cc12
InChIInChI=1S/C43H58N8O5/c1-29-25-51(30(2)24-45-29)26-31-16-19-50(20-17-31)41-46-37-15-12-32(36-27-49(5)39(52)23-38(36)54-6)22-35(37)40(47-41)43(56-34-13-14-34,33-10-8-7-9-11-33)28-55-42(53)48(4)21-18-44-3/h7-12,15,22-23,27,29-31,34,44-45H,13-14,16-21,24-26,28H2,1-6H3/t29-,30+,43?/m1/s1
InChIKeyFRMKRSDYCHUTAB-UQJKRVIRSA-N
XLogP4.61
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)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-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 170961761) is [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)OCC(OC1CC1)(c1ccccc1)c1nc(N2CCC(CN3C[C@@H](C)NC[C@@H]3C)CC2)nc2ccc(-c3cn(C)c(=O)cc3OC)cc12.
What is the InChIKey of [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is FRMKRSDYCHUTAB-UQJKRVIRSA-N. The full InChI is InChI=1S/C43H58N8O5/c1-29-25-51(30(2)24-45-29)26-31-16-19-50(20-17-31)41-46-37-15-12-32(36-27-49(5)39(52)23-38(36)54-6)22-35(37)40(47-41)43(56-34-13-14-34,33-10-8-7-9-11-33)28-55-42(53)48(4)21-18-44-3/h7-12,15,22-23,27,29-31,34,44-45H,13-14,16-21,24-26,28H2,1-6H3/t29-,30+,43?/m1/s1.
What are the key properties of [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 766.99 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyloxy-2-[2-[4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-4-yl]-2-phenylethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 170961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).