(2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C20H35N5 — CID 97460111

IUPAC(2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](CN2CCCC2)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21
InChIInChI=1S/C20H35N5/c1-16(2)25-19(15-23-7-4-5-8-23)10-18-14-24(9-6-20(18)25)13-17-11-21-22(3)12-17/h11-12,16,18-20H,4-10,13-15H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyJKENIISBHCUDQK-AABGKKOBSA-N
MW345.54 g/mol
LogP2.19
Rot. Bonds5

About (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 97460111) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID97460111
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name(2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](CN2CCCC2)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21
InChIInChI=1S/C20H35N5/c1-16(2)25-19(15-23-7-4-5-8-23)10-18-14-24(9-6-20(18)25)13-17-11-21-22(3)12-17/h11-12,16,18-20H,4-10,13-15H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyJKENIISBHCUDQK-AABGKKOBSA-N
XLogP2.19
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Related Compounds

(3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 118739309
rel-(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-3-pyrrolidinamine dihydrochloride
CID 72891144
N-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 164636978
(5R)-9-methyl-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 164639357
(4aS,7aS)-1-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 138054209
N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(1-piperidinyl)ethanamine
CID 45213984
7-(2,2-Dimethylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
CID 45237461
1-(Cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
CID 97372577
8-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
CID 97493658
2-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 124810410
1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 125225115
(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 125253745

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 97460111) is (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CC(C)N1[C@H](CN2CCCC2)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is JKENIISBHCUDQK-AABGKKOBSA-N. The full InChI is InChI=1S/C20H35N5/c1-16(2)25-19(15-23-7-4-5-8-23)10-18-14-24(9-6-20(18)25)13-17-11-21-22(3)12-17/h11-12,16,18-20H,4-10,13-15H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 345.54 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 97460111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).