(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H29N3O — CID 133116130

IUPAC(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESNC1(C(=O)N2C[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)CC1
InChIInChI=1S/C20H29N3O/c21-20(10-11-20)19(24)23-14-17-8-9-18(23)15-22(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2/t17-,18+/m1/s1
InChIKeyRDZOHXVUAQSPNS-MSOLQXFVSA-N
MW327.47 g/mol
LogP2.03
Rot. Bonds5

About (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133116130) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133116130
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESNC1(C(=O)N2C[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)CC1
InChIInChI=1S/C20H29N3O/c21-20(10-11-20)19(24)23-14-17-8-9-18(23)15-22(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2/t17-,18+/m1/s1
InChIKeyRDZOHXVUAQSPNS-MSOLQXFVSA-N
XLogP2.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133125072
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72887420
1-[2-oxo-2-[3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 156604233
N-[4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl]acetamide
CID 72878379
3-[2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1,3-oxazolidin-2-one
CID 72852468
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133119295
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72859131
(1S,5R)-N-(2-methoxyphenyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72940636
(2-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72843337
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72850863

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133116130) is (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is NC1(C(=O)N2C[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)CC1.
What is the InChIKey of (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is RDZOHXVUAQSPNS-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29N3O/c21-20(10-11-20)19(24)23-14-17-8-9-18(23)15-22(13-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2/t17-,18+/m1/s1.
What are the key properties of (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 327.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133116130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).