(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C22H37N5O — CID 120989207

IUPAC(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCCn1cc(CN2CCCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1
InChIInChI=1S/C22H37N5O/c1-2-7-27-16-17(14-24-27)15-25-8-4-9-26(11-10-25)22(28)20-12-18-5-3-6-19(13-20)21(18)23/h14,16,18-21H,2-13,15,23H2,1H3
InChIKeyKNPLKPVZLNEZRI-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.48
Rot. Bonds5

About (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 120989207) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID120989207
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCCn1cc(CN2CCCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1
InChIInChI=1S/C22H37N5O/c1-2-7-27-16-17(14-24-27)15-25-8-4-9-26(11-10-25)22(28)20-12-18-5-3-6-19(13-20)21(18)23/h14,16,18-21H,2-13,15,23H2,1H3
InChIKeyKNPLKPVZLNEZRI-UHFFFAOYSA-N
XLogP2.48
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 86905561
1-ethylsulfonyl-4-[(1-propylpyrazol-4-yl)methyl]piperazine
CID 126787487
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120993815
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 120988116
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylpiperidin-1-yl)methanone
CID 120986818
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
N-[[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide;hydrochloride
CID 120988415
2-[1-[(1-propylpyrazol-4-yl)methyl]piperidin-4-yl]ethanamine
CID 103572299
6-(cyclopropanecarbonyl)-2-[1-[(1-propylpyrazol-4-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796070

Frequently Asked Questions

What is the IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 120989207) is (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CCCn1cc(CN2CCCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1.
What is the InChIKey of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KNPLKPVZLNEZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-2-7-27-16-17(14-24-27)15-25-8-4-9-26(11-10-25)22(28)20-12-18-5-3-6-19(13-20)21(18)23/h14,16,18-21H,2-13,15,23H2,1H3.
What are the key properties of (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 387.57 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 120989207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).