(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride

C20H28ClN3O2 — CID 163333429

IUPAC(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
SMILESCc1c(CCNC(=O)[C@H]2C[C@H](N)[C@@H](O)C2)c2cccc3c2n1CCC3.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-12-15(7-8-22-20(25)14-10-17(21)18(24)11-14)16-6-2-4-13-5-3-9-23(12)19(13)16;/h2,4,6,14,17-18,24H,3,5,7-11,21H2,1H3,(H,22,25);1H/t14-,17-,18-;/m0./s1
InChIKeyBOXWATJEUXJGIK-NZZVAKLFSA-N
MW377.92 g/mol
LogP2.07
Rot. Bonds4

About (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride

(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride (PubChem CID 163333429) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
PubChem CID163333429
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
SMILESCc1c(CCNC(=O)[C@H]2C[C@H](N)[C@@H](O)C2)c2cccc3c2n1CCC3.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-12-15(7-8-22-20(25)14-10-17(21)18(24)11-14)16-6-2-4-13-5-3-9-23(12)19(13)16;/h2,4,6,14,17-18,24H,3,5,7-11,21H2,1H3,(H,22,25);1H/t14-,17-,18-;/m0./s1
InChIKeyBOXWATJEUXJGIK-NZZVAKLFSA-N
XLogP2.07
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 72864341
5-methyl-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 74249304
N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95708521
3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10378814
(1S,3R,4R)-3-amino-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide;hydrochloride
CID 155940256
(1S,3R,4R)-3-amino-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155498993
(1S,3R,4R)-3-amino-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 155938503
(1S,3R,4R)-3-amino-N-[2-(4-fluorophenyl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155494382
9-amino-N-[2-(2,6-difluorophenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986567
(1S,3R,4R)-3-amino-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155509004
1-acetyl-N-[2-(1,2-dimethylindol-3-yl)ethyl]piperidine-4-carboxamide
CID 110795645
2-methyl-3-(piperidin-3-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 84640982

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride (CID 163333429) is (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride is Cc1c(CCNC(=O)[C@H]2C[C@H](N)[C@@H](O)C2)c2cccc3c2n1CCC3.Cl.
What is the InChIKey of (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride?
The InChIKey is BOXWATJEUXJGIK-NZZVAKLFSA-N. The full InChI is InChI=1S/C20H27N3O2.ClH/c1-12-15(7-8-22-20(25)14-10-17(21)18(24)11-14)16-6-2-4-13-5-3-9-23(12)19(13)16;/h2,4,6,14,17-18,24H,3,5,7-11,21H2,1H3,(H,22,25);1H/t14-,17-,18-;/m0./s1.
What are the key properties of (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride?
(1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride has a molecular weight of 377.92 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-amino-4-hydroxy-N-[2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163333429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).