(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C20H31N3O2 — CID 95908517

IUPAC(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESC[C@@H](OCCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIInChI=1S/C20H31N3O2/c1-16(17-7-4-3-5-8-17)25-14-6-12-21-20(24)23-13-11-18-9-10-19(15-23)22(18)2/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3,(H,21,24)/t16-,18-,19+/m1/s1
InChIKeyNPNICQLHNVDLHK-QRQLOZEOSA-N
MW345.49 g/mol
LogP3.03
Rot. Bonds6

About (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 95908517) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID95908517
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESC[C@@H](OCCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)c1ccccc1
InChIInChI=1S/C20H31N3O2/c1-16(17-7-4-3-5-8-17)25-14-6-12-21-20(24)23-13-11-18-9-10-19(15-23)22(18)2/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3,(H,21,24)/t16-,18-,19+/m1/s1
InChIKeyNPNICQLHNVDLHK-QRQLOZEOSA-N
XLogP3.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124776899
2-(2-fluorophenyl)-N-[3-(1-phenylethoxy)propyl]morpholine-4-carboxamide
CID 71879749
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254519
2-(3-acetamidopiperidin-1-yl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 87017788
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[3-(1-phenylethoxy)propyl]acetamide
CID 56515058
1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylic acid
CID 119907220
ethyl 3-[3-(1-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 134048726
N-(3-butoxypropyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 86999291
2-morpholin-4-yl-2-oxo-N-[3-[(1S)-1-phenylethoxy]propyl]acetamide
CID 124741961
1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907219
N-[3-(1H-indol-3-yl)propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71925653
methyl 1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylate
CID 87012839

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 95908517) is (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is C[C@@H](OCCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)c1ccccc1.
What is the InChIKey of (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is NPNICQLHNVDLHK-QRQLOZEOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(17-7-4-3-5-8-17)25-14-6-12-21-20(24)23-13-11-18-9-10-19(15-23)22(18)2/h3-5,7-8,16,18-19H,6,9-15H2,1-2H3,(H,21,24)/t16-,18-,19+/m1/s1.
What are the key properties of (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 95908517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).