2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline

C23H27N5 — CID 1433537

IUPAC2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H27N5/c1-3-10-19(11-4-1)22(27-16-15-18-9-7-8-12-20(18)17-27)23-24-25-26-28(23)21-13-5-2-6-14-21/h1,3-4,7-12,21-22H,2,5-6,13-17H2/t22-/m0/s1
InChIKeyKVYFDZZDTHTMTP-QFIPXVFZSA-N
MW373.50 g/mol
LogP4.33
Rot. Bonds4

About 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline

2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 1433537) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID1433537
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H27N5/c1-3-10-19(11-4-1)22(27-16-15-18-9-7-8-12-20(18)17-27)23-24-25-26-28(23)21-13-5-2-6-14-21/h1,3-4,7-12,21-22H,2,5-6,13-17H2/t22-/m0/s1
InChIKeyKVYFDZZDTHTMTP-QFIPXVFZSA-N
XLogP4.33
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433795
4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenol
CID 645947
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433680
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
CID 858129
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 3201581
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443350
1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidine-4-carboxamide
CID 3208573
2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834
4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
CID 861193
3-[1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360364

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline (CID 1433537) is 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline is c1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KVYFDZZDTHTMTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27N5/c1-3-10-19(11-4-1)22(27-16-15-18-9-7-8-12-20(18)17-27)23-24-25-26-28(23)21-13-5-2-6-14-21/h1,3-4,7-12,21-22H,2,5-6,13-17H2/t22-/m0/s1.
What are the key properties of 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline?
2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 373.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1433537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).