N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C32H34N6O4 — CID 67072453

IUPACN-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ncc(-c2ccccc2OC)cn1
InChIInChI=1S/C32H34N6O4/c1-4-19(2)28(36-30(39)26-13-20-9-5-7-11-25(20)35-26)31(40)37-17-23-14-22(37)18-38(23)32(41)29-33-15-21(16-34-29)24-10-6-8-12-27(24)42-3/h5-13,15-16,19,22-23,28,35H,4,14,17-18H2,1-3H3,(H,36,39)/t19-,22-,23-,28-/m0/s1
InChIKeyGNWSPNRWBGNVAG-PMYIEUMKSA-N
MW566.66 g/mol
LogP3.90
Rot. Bonds8

About N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 67072453) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID67072453
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC NameN-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ncc(-c2ccccc2OC)cn1
InChIInChI=1S/C32H34N6O4/c1-4-19(2)28(36-30(39)26-13-20-9-5-7-11-25(20)35-26)31(40)37-17-23-14-22(37)18-38(23)32(41)29-33-15-21(16-34-29)24-10-6-8-12-27(24)42-3/h5-13,15-16,19,22-23,28,35H,4,14,17-18H2,1-3H3,(H,36,39)/t19-,22-,23-,28-/m0/s1
InChIKeyGNWSPNRWBGNVAG-PMYIEUMKSA-N
XLogP3.90
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 67072453) is N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ncc(-c2ccccc2OC)cn1.
What is the InChIKey of N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is GNWSPNRWBGNVAG-PMYIEUMKSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-4-19(2)28(36-30(39)26-13-20-9-5-7-11-25(20)35-26)31(40)37-17-23-14-22(37)18-38(23)32(41)29-33-15-21(16-34-29)24-10-6-8-12-27(24)42-3/h5-13,15-16,19,22-23,28,35H,4,14,17-18H2,1-3H3,(H,36,39)/t19-,22-,23-,28-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(1S,4S)-5-[5-(2-methoxyphenyl)pyrimidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67072453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).