1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one

C19H29N3O2 — CID 110143639

IUPAC1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESC[C@@]12C[C@H](CN)N(C(=O)CCc3cccnc3)[C@@H]1CCCC[C@H]2O
InChIInChI=1S/C19H29N3O2/c1-19-11-15(12-20)22(16(19)6-2-3-7-17(19)23)18(24)9-8-14-5-4-10-21-13-14/h4-5,10,13,15-17,23H,2-3,6-9,11-12,20H2,1H3/t15-,16-,17-,19-/m1/s1
InChIKeyDMQURDIHGPBBSZ-YWTNHNAXSA-N
MW331.46 g/mol
LogP1.88
Rot. Bonds4

About 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one

1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 110143639) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID110143639
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESC[C@@]12C[C@H](CN)N(C(=O)CCc3cccnc3)[C@@H]1CCCC[C@H]2O
InChIInChI=1S/C19H29N3O2/c1-19-11-15(12-20)22(16(19)6-2-3-7-17(19)23)18(24)9-8-14-5-4-10-21-13-14/h4-5,10,13,15-17,23H,2-3,6-9,11-12,20H2,1H3/t15-,16-,17-,19-/m1/s1
InChIKeyDMQURDIHGPBBSZ-YWTNHNAXSA-N
XLogP1.88
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Related Compounds

1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
1-[5-(aminomethyl)-2-methylpiperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 114289980
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110138093
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-2-yl]acetic acid
CID 61009259
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115304597
N-[2-(aminomethyl)cyclohexyl]-3-pyridin-3-ylpropanamide
CID 81483186
1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one (CID 110143639) is 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one is C[C@@]12C[C@H](CN)N(C(=O)CCc3cccnc3)[C@@H]1CCCC[C@H]2O.
What is the InChIKey of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is DMQURDIHGPBBSZ-YWTNHNAXSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19-11-15(12-20)22(16(19)6-2-3-7-17(19)23)18(24)9-8-14-5-4-10-21-13-14/h4-5,10,13,15-17,23H,2-3,6-9,11-12,20H2,1H3/t15-,16-,17-,19-/m1/s1.
What are the key properties of 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one?
1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 331.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,4R,8aR)-2-(aminomethyl)-4-hydroxy-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 110143639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).