cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide

C18H28N4O — CID 99854708

IUPACcis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCCC[C@@H]1NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C18H28N4O/c19-18(23)15-6-2-1-3-7-16(15)20-12-14-8-9-17(21-13-14)22-10-4-5-11-22/h8-9,13,15-16,20H,1-7,10-12H2,(H2,19,23)/t15-,16+/m1/s1
InChIKeyYPOJENVNYYGTRV-CVEARBPZSA-N
MW316.45 g/mol
LogP2.21
Rot. Bonds5

About cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide

cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide (PubChem CID 99854708) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide
PubChem CID99854708
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Namecis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide
SMILESNC(=O)[C@@H]1CCCCC[C@@H]1NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C18H28N4O/c19-18(23)15-6-2-1-3-7-16(15)20-12-14-8-9-17(21-13-14)22-10-4-5-11-22/h8-9,13,15-16,20H,1-7,10-12H2,(H2,19,23)/t15-,16+/m1/s1
InChIKeyYPOJENVNYYGTRV-CVEARBPZSA-N
XLogP2.21
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide
CID 99854710
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 119846498
1-[5-[(tert-butylamino)methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 80632237
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
1-hydroxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 110907185
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
1-cyclohexyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048820
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119846500
1,1-di(cyclobutyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]methanamine
CID 100752528
2-[(3-fluorophenyl)methylamino]cycloheptane-1-carboxamide
CID 86790349
(3S)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxan-3-amine
CID 97224310

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide (CID 99854708) is cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide is NC(=O)[C@@H]1CCCCC[C@@H]1NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide?
The InChIKey is YPOJENVNYYGTRV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N4O/c19-18(23)15-6-2-1-3-7-16(15)20-12-14-8-9-17(21-13-14)22-10-4-5-11-22/h8-9,13,15-16,20H,1-7,10-12H2,(H2,19,23)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide?
cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]cycloheptane-1-carboxamide is sourced from PubChem (CID 99854708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).