(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H31N3OS — CID 135096049

IUPAC(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(CN3CCCC3)cs1)C2
InChIInChI=1S/C20H31N3OS/c1-2-7-23-18-6-5-17(20(23)24)12-22(13-18)14-19-10-16(15-25-19)11-21-8-3-4-9-21/h10,15,17-18H,2-9,11-14H2,1H3/t17-,18+/m0/s1
InChIKeyPDJRAONUARQBJZ-ZWKOTPCHSA-N
MW361.56 g/mol
LogP3.18
Rot. Bonds6

About (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 135096049) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID135096049
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(CN3CCCC3)cs1)C2
InChIInChI=1S/C20H31N3OS/c1-2-7-23-18-6-5-17(20(23)24)12-22(13-18)14-19-10-16(15-25-19)11-21-8-3-4-9-21/h10,15,17-18H,2-9,11-14H2,1H3/t17-,18+/m0/s1
InChIKeyPDJRAONUARQBJZ-ZWKOTPCHSA-N
XLogP3.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]piperidine
CID 56901814
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1R,5S)-3-[(5-acetylthiophen-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133123485
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70731886
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
N,N-dimethyl-1-[1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]ethanamine
CID 70711258
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
2-ethyl-7-[[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 72911655
2-[1-cyclopentyl-4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 45220710
N-[[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 70708646

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 135096049) is (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(CN3CCCC3)cs1)C2.
What is the InChIKey of (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is PDJRAONUARQBJZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-2-7-23-18-6-5-17(20(23)24)12-22(13-18)14-19-10-16(15-25-19)11-21-8-3-4-9-21/h10,15,17-18H,2-9,11-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 361.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 135096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).