1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

C20H34N4O — CID 97460094

IUPAC1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCc1noc(C)c1CN1CC[C@H]2[C@H](C[C@@H](CN(C)C)N2CC2CC2)C1
InChIInChI=1S/C20H34N4O/c1-14-19(15(2)25-21-14)13-23-8-7-20-17(11-23)9-18(12-22(3)4)24(20)10-16-5-6-16/h16-18,20H,5-13H2,1-4H3/t17-,18+,20+/m1/s1
InChIKeyVPBCKQWHDIDQGY-HBFSDRIKSA-N
MW346.52 g/mol
LogP2.53
Rot. Bonds6

About 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 97460094) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID97460094
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCc1noc(C)c1CN1CC[C@H]2[C@H](C[C@@H](CN(C)C)N2CC2CC2)C1
InChIInChI=1S/C20H34N4O/c1-14-19(15(2)25-21-14)13-23-8-7-20-17(11-23)9-18(12-22(3)4)24(20)10-16-5-6-16/h16-18,20H,5-13H2,1-4H3/t17-,18+,20+/m1/s1
InChIKeyVPBCKQWHDIDQGY-HBFSDRIKSA-N
XLogP2.53
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

1-cyclopropyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]morpholin-2-yl]methyl]-N-methylmethanamine
CID 128996868
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 56828639
(4aS,9aS)-4-(cyclopropylmethyl)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124835610
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907958
(2S,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369431
(2S,3aR,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124801429
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylpiperidin-4-ol
CID 114511165
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34782912
(2S,3aR,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124809720
3,5-dimethyl-4-[[4-(3-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 42960083
1-[(3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155838434
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-3-carbaldehyde
CID 62654932

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 97460094) is 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is Cc1noc(C)c1CN1CC[C@H]2[C@H](C[C@@H](CN(C)C)N2CC2CC2)C1.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is VPBCKQWHDIDQGY-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H34N4O/c1-14-19(15(2)25-21-14)13-23-8-7-20-17(11-23)9-18(12-22(3)4)24(20)10-16-5-6-16/h16-18,20H,5-13H2,1-4H3/t17-,18+,20+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 346.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97460094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).