(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C23H32N2 — CID 69118599

IUPAC(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESC1=C(c2ccc(CCN3CCCC3)cc2)[C@H]2CN(CC3CC3)C[C@H]2C1
InChIInChI=1S/C23H32N2/c1-2-13-24(12-1)14-11-18-5-7-20(8-6-18)22-10-9-21-16-25(17-23(21)22)15-19-3-4-19/h5-8,10,19,21,23H,1-4,9,11-17H2/t21-,23+/m1/s1
InChIKeySMDURVDNVKUIAT-GGAORHGYSA-N
MW336.52 g/mol
LogP4.07
Rot. Bonds6

About (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 69118599) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID69118599
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESC1=C(c2ccc(CCN3CCCC3)cc2)[C@H]2CN(CC3CC3)C[C@H]2C1
InChIInChI=1S/C23H32N2/c1-2-13-24(12-1)14-11-18-5-7-20(8-6-18)22-10-9-21-16-25(17-23(21)22)15-19-3-4-19/h5-8,10,19,21,23H,1-4,9,11-17H2/t21-,23+/m1/s1
InChIKeySMDURVDNVKUIAT-GGAORHGYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

1-[(3aS,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
CID 69118670
1,2-oxazol-5-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 69113292
oxolan-3-yl-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 71197290
3-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]benzonitrile
CID 69113299
1-[2-[4-(2-benzyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-4-yl)phenyl]ethyl]piperidin-2-one
CID 143469625
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204
1-[2-(4-hydroxysulfanylphenyl)ethyl]piperidine
CID 57495495
N-[4-(2-piperidin-1-ylethyl)phenyl]formamide
CID 168653068
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]cyclopropan-1-amine
CID 117400107
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 69118599) is (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is C1=C(c2ccc(CCN3CCCC3)cc2)[C@H]2CN(CC3CC3)C[C@H]2C1.
What is the InChIKey of (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is SMDURVDNVKUIAT-GGAORHGYSA-N. The full InChI is InChI=1S/C23H32N2/c1-2-13-24(12-1)14-11-18-5-7-20(8-6-18)22-10-9-21-16-25(17-23(21)22)15-19-3-4-19/h5-8,10,19,21,23H,1-4,9,11-17H2/t21-,23+/m1/s1.
What are the key properties of (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 336.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(cyclopropylmethyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 69118599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).