N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C22H27N5O — CID 129331003

IUPACN-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C22H27N5O/c1-17(28)27(14-18-12-23-16-24-13-18)21-6-3-10-26(11-8-21)15-20-5-2-4-19-7-9-25-22(19)20/h2,4-5,7,9,12-13,16,21,25H,3,6,8,10-11,14-15H2,1H3/t21-/m0/s1
InChIKeyBOTSTCSNJBVNDR-NRFANRHFSA-N
MW377.49 g/mol
LogP3.36
Rot. Bonds5

About N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129331003) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129331003
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cccc3cc[nH]c23)CC1
InChIInChI=1S/C22H27N5O/c1-17(28)27(14-18-12-23-16-24-13-18)21-6-3-10-26(11-8-21)15-20-5-2-4-19-7-9-25-22(19)20/h2,4-5,7,9,12-13,16,21,25H,3,6,8,10-11,14-15H2,1H3/t21-/m0/s1
InChIKeyBOTSTCSNJBVNDR-NRFANRHFSA-N
XLogP3.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007698
N-[1-(1H-indol-4-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128967223
N-[(4R)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334325
N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968652
N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129339986
(3S)-1-(1H-indol-7-ylmethyl)-N,N-dimethylpiperidin-3-amine
CID 164637157
N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968069
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
CID 128972759
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129338768

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129331003) is N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cccc3cc[nH]c23)CC1.
What is the InChIKey of N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is BOTSTCSNJBVNDR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N5O/c1-17(28)27(14-18-12-23-16-24-13-18)21-6-3-10-26(11-8-21)15-20-5-2-4-19-7-9-25-22(19)20/h2,4-5,7,9,12-13,16,21,25H,3,6,8,10-11,14-15H2,1H3/t21-/m0/s1.
What are the key properties of N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 377.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129331003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).