(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C19H18ClN5O3 — CID 7077446

IUPAC(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(Cl)cc1)N(C)CC3)OCO2
InChIInChI=1S/C19H18ClN5O3/c1-24-8-7-11-9-14-17(28-10-27-14)18(26-2)15(11)16(24)19-21-22-23-25(19)13-5-3-12(20)4-6-13/h3-6,9,16H,7-8,10H2,1-2H3/t16-/m1/s1
InChIKeyHPIBAQZDBWUJTE-MRXNPFEDSA-N
MW399.84 g/mol
LogP2.63
Rot. Bonds3

About (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 7077446) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID7077446
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESCOc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(Cl)cc1)N(C)CC3)OCO2
InChIInChI=1S/C19H18ClN5O3/c1-24-8-7-11-9-14-17(28-10-27-14)18(26-2)15(11)16(24)19-21-22-23-25(19)13-5-3-12(20)4-6-13/h3-6,9,16H,7-8,10H2,1-2H3/t16-/m1/s1
InChIKeyHPIBAQZDBWUJTE-MRXNPFEDSA-N
XLogP2.63
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 3805952
N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
CID 29093805
N-ethyl-4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 29146411
(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 29146382
[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]-piperazin-1-ylmethanone
CID 29146471
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]methanone
CID 94841039
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 95370523
ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate
CID 94841083
3-(4-chlorophenyl)-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-methylpyrimidine-2,4-dione
CID 4868894
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
(5S)-4-methoxy-5-(6-methoxy-1H-indol-3-yl)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 26434572
5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 4264494

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 7077446) is (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(Cl)cc1)N(C)CC3)OCO2.
What is the InChIKey of (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is HPIBAQZDBWUJTE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-24-8-7-11-9-14-17(28-10-27-14)18(26-2)15(11)16(24)19-21-22-23-25(19)13-5-3-12(20)4-6-13/h3-6,9,16H,7-8,10H2,1-2H3/t16-/m1/s1.
What are the key properties of (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
(5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 399.84 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[1-(4-chlorophenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 7077446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).