[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone

C16H26N4O — CID 97460075

IUPAC[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CC[C@@H]2N1C
InChIInChI=1S/C16H26N4O/c1-18(2)11-13-9-12-10-20(8-6-15(12)19(13)3)16(21)14-5-4-7-17-14/h4-5,7,12-13,15,17H,6,8-11H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyNYCMELLRCVPEDZ-IPYPFGDCSA-N
MW290.41 g/mol
LogP1.11
Rot. Bonds3

About [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone

[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97460075) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97460075
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CC[C@@H]2N1C
InChIInChI=1S/C16H26N4O/c1-18(2)11-13-9-12-10-20(8-6-15(12)19(13)3)16(21)14-5-4-7-17-14/h4-5,7,12-13,15,17H,6,8-11H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyNYCMELLRCVPEDZ-IPYPFGDCSA-N
XLogP1.11
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 133140613
[(2R,3aS,7aR)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133136414
[(3aS,7aS)-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1H-pyrrol-2-yl)methanone
CID 133136869
(4-amino-3-ethylpiperidin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 81457630
[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridazin-4-ylmethanone
CID 97460098
[(4aR,9aR)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 124803603
[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-phenylmethanone
CID 97460139
[(2R,3aS,7aR)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 133140914
(4aS,8aR)-1-(3-methoxypropyl)-6-(2-oxo-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915267
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-(1H-pyrrole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56905993
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386807
1-[(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97386803

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone (CID 97460075) is [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone is CN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CC[C@@H]2N1C.
What is the InChIKey of [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is NYCMELLRCVPEDZ-IPYPFGDCSA-N. The full InChI is InChI=1S/C16H26N4O/c1-18(2)11-13-9-12-10-20(8-6-15(12)19(13)3)16(21)14-5-4-7-17-14/h4-5,7,12-13,15,17H,6,8-11H2,1-3H3/t12-,13+,15+/m1/s1.
What are the key properties of [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 290.41 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97460075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).