3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C27H30N6O3 — CID 649320

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C27H30N6O3/c1-17-9-18(2)26-20(10-17)12-21(27(34)28-26)14-32(13-19-7-8-23-24(11-19)36-16-35-23)15-25-29-30-31-33(25)22-5-3-4-6-22/h7-12,22H,3-6,13-16H2,1-2H3,(H,28,34)
InChIKeyDLBGQRKEMCQDNS-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.18
Rot. Bonds7

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 649320) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID649320
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C27H30N6O3/c1-17-9-18(2)26-20(10-17)12-21(27(34)28-26)14-32(13-19-7-8-23-24(11-19)36-16-35-23)15-25-29-30-31-33(25)22-5-3-4-6-22/h7-12,22H,3-6,13-16H2,1-2H3,(H,28,34)
InChIKeyDLBGQRKEMCQDNS-UHFFFAOYSA-N
XLogP4.18
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 644510
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-furanylmethyl)-5-tetrazolyl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 644541
(5-{[(6,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-(4-methoxy-benzyl)-amino]-methyl}-tetrazol-1-yl)-acetic acid ethyl ester
CID 644819
6-Ethyl-3-({(4-methoxy-benzyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-1H-quinolin-2-one
CID 645419
7-{(4-Methyl-piperidin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 645517
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dihydro-indol-1-yl)-methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 647043
3-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-pyrrolidin-1-yl-methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 647230
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
7-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-propyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 649233
7-{[[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 650484
7-[[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-(4-ethyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 650605
7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 651335

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 649320) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is DLBGQRKEMCQDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17-9-18(2)26-20(10-17)12-21(27(34)28-26)14-32(13-19-7-8-23-24(11-19)36-16-35-23)15-25-29-30-31-33(25)22-5-3-4-6-22/h7-12,22H,3-6,13-16H2,1-2H3,(H,28,34).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 486.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 649320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).