N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine

C29H27N5O — CID 24776257

IUPACN,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine
SMILESCN(C)Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIInChI=1S/C29H27N5O/c1-33(2)19-20-8-10-21(11-9-20)35-22-12-13-23-24(14-16-31-26(23)18-22)28-27-7-5-17-34(27)32-29(28)25-6-3-4-15-30-25/h3-4,6,8-16,18H,5,7,17,19H2,1-2H3
InChIKeyWFJCKKJFVJFWEA-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.96
Rot. Bonds6

About N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine

N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine (PubChem CID 24776257) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine
PubChem CID24776257
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC NameN,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine
SMILESCN(C)Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1
InChIInChI=1S/C29H27N5O/c1-33(2)19-20-8-10-21(11-9-20)35-22-12-13-23-24(14-16-31-26(23)18-22)28-27-7-5-17-34(27)32-29(28)25-6-3-4-15-30-25/h3-4,6,8-16,18H,5,7,17,19H2,1-2H3
InChIKeyWFJCKKJFVJFWEA-UHFFFAOYSA-N
XLogP5.96
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine (CID 24776257) is N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine is CN(C)Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1.
What is the InChIKey of N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine?
The InChIKey is WFJCKKJFVJFWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-33(2)19-20-8-10-21(11-9-20)35-22-12-13-23-24(14-16-31-26(23)18-22)28-27-7-5-17-34(27)32-29(28)25-6-3-4-15-30-25/h3-4,6,8-16,18H,5,7,17,19H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine?
N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine has a molecular weight of 461.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl]oxyphenyl]methanamine is sourced from PubChem (CID 24776257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).