[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C19H30N4O2 — CID 124958860

IUPAC[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCC[C@@](O)(CN2CCCC2)CC1
InChIInChI=1S/C19H30N4O2/c24-18(17-15-6-1-2-7-16(15)20-21-17)23-12-5-8-19(25,9-13-23)14-22-10-3-4-11-22/h25H,1-14H2,(H,20,21)/t19-/m0/s1
InChIKeyGJBHBKQQMQRQFD-IBGZPJMESA-N
MW346.48 g/mol
LogP1.74
Rot. Bonds3

About [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 124958860) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID124958860
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCC[C@@](O)(CN2CCCC2)CC1
InChIInChI=1S/C19H30N4O2/c24-18(17-15-6-1-2-7-16(15)20-21-17)23-12-5-8-19(25,9-13-23)14-22-10-3-4-11-22/h25H,1-14H2,(H,20,21)/t19-/m0/s1
InChIKeyGJBHBKQQMQRQFD-IBGZPJMESA-N
XLogP1.74
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
CID 110123275
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56902410
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110109059
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 155902922
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 120807481
N-prop-2-ynyl-2-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 71876325
(3-hydroxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110889660
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 45209392
oxolan-2-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134701735
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 124958860) is [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1CCC[C@@](O)(CN2CCCC2)CC1.
What is the InChIKey of [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is GJBHBKQQMQRQFD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N4O2/c24-18(17-15-6-1-2-7-16(15)20-21-17)23-12-5-8-19(25,9-13-23)14-22-10-3-4-11-22/h25H,1-14H2,(H,20,21)/t19-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 346.48 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 124958860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).