(5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C27H28N5O3+ — CID 40831342

IUPAC(5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C27H28N5O3/c1-32(2)15-14-20-16-21-25(35-17-34-21)26(33-3)22(20)24(32)27-28-29-30-31(27)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,23-24H,14-15,17H2,1-3H3/q+1/t24-/m1/s1
InChIKeyHSJIUIGRAVQVEZ-XMMPIXPASA-N
MW470.55 g/mol
LogP3.77
Rot. Bonds5

About (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

(5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 40831342) has the molecular formula C27H28N5O3+ and a molecular weight of 470.55 g/mol. Its IUPAC name is (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name(5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID40831342
Molecular FormulaC27H28N5O3+
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name(5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C27H28N5O3/c1-32(2)15-14-20-16-21-25(35-17-34-21)26(33-3)22(20)24(32)27-28-29-30-31(27)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,23-24H,14-15,17H2,1-3H3/q+1/t24-/m1/s1
InChIKeyHSJIUIGRAVQVEZ-XMMPIXPASA-N
XLogP3.77
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 40831342) is (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N+](C)(C)CC3)OCO2.
What is the InChIKey of (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is HSJIUIGRAVQVEZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N5O3/c1-32(2)15-14-20-16-21-25(35-17-34-21)26(33-3)22(20)24(32)27-28-29-30-31(27)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16,23-24H,14-15,17H2,1-3H3/q+1/t24-/m1/s1.
What are the key properties of (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
(5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 470.55 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1-benzhydryltetrazol-5-yl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 40831342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).