1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C18H32N4O — CID 129432833

IUPAC1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@H]1CCN(CC3CC3)C1)C2
InChIInChI=1S/C18H32N4O/c1-21-16-3-2-4-17(21)10-15(9-16)20-18(23)19-14-7-8-22(12-14)11-13-5-6-13/h13-17H,2-12H2,1H3,(H2,19,20,23)/t14-,16-,17-/m0/s1
InChIKeyJYGORRCMCSOGRK-XIRDDKMYSA-N
MW320.48 g/mol
LogP1.79
Rot. Bonds4

About 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 129432833) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID129432833
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@H]1CCN(CC3CC3)C1)C2
InChIInChI=1S/C18H32N4O/c1-21-16-3-2-4-17(21)10-15(9-16)20-18(23)19-14-7-8-22(12-14)11-13-5-6-13/h13-17H,2-12H2,1H3,(H2,19,20,23)/t14-,16-,17-/m0/s1
InChIKeyJYGORRCMCSOGRK-XIRDDKMYSA-N
XLogP1.79
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)piperidine-1-carboxamide
CID 111508645
1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 100643274
1-(1-hydroxypropan-2-yl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508639
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-propylcyclopropyl)urea
CID 75374838
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]urea
CID 71932185
1-cyclopropyl-3-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]urea
CID 120849812
1-(4-hydroxy-2-methylbutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508663
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95762000
(2R)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 79009025
(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 65471471

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 129432833) is 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is CN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@H]1CCN(CC3CC3)C1)C2.
What is the InChIKey of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is JYGORRCMCSOGRK-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-21-16-3-2-4-17(21)10-15(9-16)20-18(23)19-14-7-8-22(12-14)11-13-5-6-13/h13-17H,2-12H2,1H3,(H2,19,20,23)/t14-,16-,17-/m0/s1.
What are the key properties of 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 320.48 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 129432833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).