(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide

C18H29N5O — CID 129330609

IUPAC(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)NCC3CC3)CC2)cn1
InChIInChI=1S/C18H29N5O/c1-22(2)17-8-7-16(13-19-17)21-15-4-3-10-23(11-9-15)18(24)20-12-14-5-6-14/h7-8,13-15,21H,3-6,9-12H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyAXMVGPVNPRZISU-HNNXBMFYSA-N
MW331.46 g/mol
LogP2.53
Rot. Bonds5

About (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide

(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide (PubChem CID 129330609) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
PubChem CID129330609
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)NCC3CC3)CC2)cn1
InChIInChI=1S/C18H29N5O/c1-22(2)17-8-7-16(13-19-17)21-15-4-3-10-23(11-9-15)18(24)20-12-14-5-6-14/h7-8,13-15,21H,3-6,9-12H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyAXMVGPVNPRZISU-HNNXBMFYSA-N
XLogP2.53
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129003896
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
CID 129334031
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 129007738
(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 129343667
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 129344512

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide?
The IUPAC name of (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide (CID 129330609) is (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide.
What is the SMILES notation for (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide?
The canonical SMILES for (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide is CN(C)c1ccc(N[C@H]2CCCN(C(=O)NCC3CC3)CC2)cn1.
What is the InChIKey of (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide?
The InChIKey is AXMVGPVNPRZISU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-22(2)17-8-7-16(13-19-17)21-15-4-3-10-23(11-9-15)18(24)20-12-14-5-6-14/h7-8,13-15,21H,3-6,9-12H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide?
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 129330609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).