[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

C24H27N7O4 — CID 29146471

IUPAC[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
SMILESCOc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCNCC4)cc1)N(C)CC3)OCO2
InChIInChI=1S/C24H27N7O4/c1-29-10-7-16-13-18-21(35-14-34-18)22(33-2)19(16)20(29)23-26-27-28-31(23)17-5-3-15(4-6-17)24(32)30-11-8-25-9-12-30/h3-6,13,20,25H,7-12,14H2,1-2H3/t20-/m0/s1
InChIKeyXIENNWRRBCGZGL-FQEVSTJZSA-N
MW477.53 g/mol
LogP1.02
Rot. Bonds4

About [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

[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 (PubChem CID 29146471) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID29146471
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Name[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
SMILESCOc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCNCC4)cc1)N(C)CC3)OCO2
InChIInChI=1S/C24H27N7O4/c1-29-10-7-16-13-18-21(35-14-34-18)22(33-2)19(16)20(29)23-26-27-28-31(23)17-5-3-15(4-6-17)24(32)30-11-8-25-9-12-30/h3-6,13,20,25H,7-12,14H2,1-2H3/t20-/m0/s1
InChIKeyXIENNWRRBCGZGL-FQEVSTJZSA-N
XLogP1.02
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCNCC4)cc1)N(C)CC3)OCO2.
What is the InChIKey of [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?
The InChIKey is XIENNWRRBCGZGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-29-10-7-16-13-18-21(35-14-34-18)22(33-2)19(16)20(29)23-26-27-28-31(23)17-5-3-15(4-6-17)24(32)30-11-8-25-9-12-30/h3-6,13,20,25H,7-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 477.53 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 29146471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).