methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate

C33H40N4O3 — CID 156628698

IUPACmethyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCC(C(C)(C=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C33H40N4O3/c1-32(22-38,25-14-16-28(17-15-25)37(2)31(39)40-3)36-27-20-29(23-8-5-4-6-9-23)30(35-21-27)24-10-12-26(13-11-24)33(34)18-7-19-33/h4-6,8-13,20-22,25,28,36H,7,14-19,34H2,1-3H3
InChIKeyCTPIEDXBULCZGO-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.38
Rot. Bonds8

About methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate

methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 156628698) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate
PubChem CID156628698
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Namemethyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCC(C(C)(C=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C33H40N4O3/c1-32(22-38,25-14-16-28(17-15-25)37(2)31(39)40-3)36-27-20-29(23-8-5-4-6-9-23)30(35-21-27)24-10-12-26(13-11-24)33(34)18-7-19-33/h4-6,8-13,20-22,25,28,36H,7,14-19,34H2,1-3H3
InChIKeyCTPIEDXBULCZGO-UHFFFAOYSA-N
XLogP6.38
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate (CID 156628698) is methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate is COC(=O)N(C)C1CCC(C(C)(C=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?
The InChIKey is CTPIEDXBULCZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-32(22-38,25-14-16-28(17-15-25)37(2)31(39)40-3)36-27-20-29(23-8-5-4-6-9-23)30(35-21-27)24-10-12-26(13-11-24)33(34)18-7-19-33/h4-6,8-13,20-22,25,28,36H,7,14-19,34H2,1-3H3.
What are the key properties of methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate?
methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 540.71 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 156628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).