8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine

C29H31ClF3N7 — CID 90145753

IUPAC8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine
SMILESCc1cc(CN(Cc2cc3cccc(Cl)c3nc2N(CC2CC2)CC2CC2)c2nnn(C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31ClF3N7/c1-18-10-21(12-24(11-18)29(31,32)33)16-40(28-35-37-38(2)36-28)17-23-13-22-4-3-5-25(30)26(22)34-27(23)39(14-19-6-7-19)15-20-8-9-20/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3
InChIKeyWFCZEKFSQPZOBX-UHFFFAOYSA-N
MW570.06 g/mol
LogP6.57
Rot. Bonds10

About 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine

8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine (PubChem CID 90145753) has the molecular formula C29H31ClF3N7 and a molecular weight of 570.06 g/mol. Its IUPAC name is 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine
PubChem CID90145753
Molecular FormulaC29H31ClF3N7
Molecular Weight570.06 g/mol
Exact Mass569.23
IUPAC Name8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine
SMILESCc1cc(CN(Cc2cc3cccc(Cl)c3nc2N(CC2CC2)CC2CC2)c2nnn(C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31ClF3N7/c1-18-10-21(12-24(11-18)29(31,32)33)16-40(28-35-37-38(2)36-28)17-23-13-22-4-3-5-25(30)26(22)34-27(23)39(14-19-6-7-19)15-20-8-9-20/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3
InChIKeyWFCZEKFSQPZOBX-UHFFFAOYSA-N
XLogP6.57
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine?
The IUPAC name of 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine (CID 90145753) is 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine is Cc1cc(CN(Cc2cc3cccc(Cl)c3nc2N(CC2CC2)CC2CC2)c2nnn(C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine?
The InChIKey is WFCZEKFSQPZOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7/c1-18-10-21(12-24(11-18)29(31,32)33)16-40(28-35-37-38(2)36-28)17-23-13-22-4-3-5-25(30)26(22)34-27(23)39(14-19-6-7-19)15-20-8-9-20/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3.
What are the key properties of 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine?
8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine has a molecular weight of 570.06 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine is sourced from PubChem (CID 90145753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).