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

C19H27N3O — CID 129423882

IUPAC(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NC1CC(c3ccccc3)C1)CC2
InChIInChI=1S/C19H27N3O/c1-21-17-7-8-18(21)13-22(10-9-17)19(23)20-16-11-15(12-16)14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3,(H,20,23)/t15?,16?,17-,18-/m0/s1
InChIKeyQLXQINPFRPYDGI-FOIPXRHGSA-N
MW313.44 g/mol
LogP2.81
Rot. Bonds2

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

(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 129423882) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID129423882
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)NC1CC(c3ccccc3)C1)CC2
InChIInChI=1S/C19H27N3O/c1-21-17-7-8-18(21)13-22(10-9-17)19(23)20-16-11-15(12-16)14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3,(H,20,23)/t15?,16?,17-,18-/m0/s1
InChIKeyQLXQINPFRPYDGI-FOIPXRHGSA-N
XLogP2.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 129423882) is (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1[C@H]2CC[C@H]1CN(C(=O)NC1CC(c3ccccc3)C1)CC2.
What is the InChIKey of (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is QLXQINPFRPYDGI-FOIPXRHGSA-N. The full InChI is InChI=1S/C19H27N3O/c1-21-17-7-8-18(21)13-22(10-9-17)19(23)20-16-11-15(12-16)14-5-3-2-4-6-14/h2-6,15-18H,7-13H2,1H3,(H,20,23)/t15?,16?,17-,18-/m0/s1.
What are the key properties of (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-9-methyl-N-(3-phenylcyclobutyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 129423882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).