(6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

C28H37N5O — CID 170855702

IUPAC(6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
SMILESCCCCC[C@H]1CCc2nc(C3(COC)CCCC3)c(-c3nn[nH]n3)c(-c3ccccc3)c2C1
InChIInChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyOGYHUAQNUJEKHA-FQEVSTJZSA-N
MW459.64 g/mol
LogP6.07
Rot. Bonds9

About (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

(6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline (PubChem CID 170855702) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name(6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
PubChem CID170855702
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name(6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
SMILESCCCCC[C@H]1CCc2nc(C3(COC)CCCC3)c(-c3nn[nH]n3)c(-c3ccccc3)c2C1
InChIInChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyOGYHUAQNUJEKHA-FQEVSTJZSA-N
XLogP6.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline (CID 170855702) is (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline is CCCCC[C@H]1CCc2nc(C3(COC)CCCC3)c(-c3nn[nH]n3)c(-c3ccccc3)c2C1.
What is the InChIKey of (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is OGYHUAQNUJEKHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1.
What are the key properties of (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
(6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 459.64 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 170855702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).