N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide

C32H46N4O3 — CID 56959013

IUPACN-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CC(=O)NC(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/t24-,26?,29?/m0/s1
InChIKeyUNZQIZYYDGBZSR-VSRGENKSSA-N
MW534.75 g/mol
LogP4.46
Rot. Bonds9

About N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide

N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide (PubChem CID 56959013) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide
PubChem CID56959013
Molecular FormulaC32H46N4O3
Molecular Weight534.75 g/mol
Exact Mass534.36
IUPAC NameN-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CC(=O)NC(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/t24-,26?,29?/m0/s1
InChIKeyUNZQIZYYDGBZSR-VSRGENKSSA-N
XLogP4.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide (CID 56959013) is N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide is Cc1cc(N(C)C(=O)C2CCC(Oc3cccc(CC(=O)NC(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide?
The InChIKey is UNZQIZYYDGBZSR-VSRGENKSSA-N. The full InChI is InChI=1S/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/t24-,26?,29?/m0/s1.
What are the key properties of N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide?
N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide has a molecular weight of 534.75 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 56959013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).