2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile

C27H30ClN5O — CID 145396543

IUPAC2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile
SMILESN#Cc1c(NCC2=CC=C(Cl)C=CC2)nc2ccccc2c1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H30ClN5O/c28-21-5-3-4-20(8-9-21)19-30-27-24(18-29)26(23-6-1-2-7-25(23)31-27)33-12-10-22(11-13-33)32-14-16-34-17-15-32/h1-3,5-9,22H,4,10-17,19H2,(H,30,31)
InChIKeyYJQAQOTWKHNMIG-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.83
Rot. Bonds5

About 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile

2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile (PubChem CID 145396543) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile
PubChem CID145396543
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile
SMILESN#Cc1c(NCC2=CC=C(Cl)C=CC2)nc2ccccc2c1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C27H30ClN5O/c28-21-5-3-4-20(8-9-21)19-30-27-24(18-29)26(23-6-1-2-7-25(23)31-27)33-12-10-22(11-13-33)32-14-16-34-17-15-32/h1-3,5-9,22H,4,10-17,19H2,(H,30,31)
InChIKeyYJQAQOTWKHNMIG-UHFFFAOYSA-N
XLogP4.83
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile (CID 145396543) is 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile is N#Cc1c(NCC2=CC=C(Cl)C=CC2)nc2ccccc2c1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile?
The InChIKey is YJQAQOTWKHNMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c28-21-5-3-4-20(8-9-21)19-30-27-24(18-29)26(23-6-1-2-7-25(23)31-27)33-12-10-22(11-13-33)32-14-16-34-17-15-32/h1-3,5-9,22H,4,10-17,19H2,(H,30,31).
What are the key properties of 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile?
2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile has a molecular weight of 476.02 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 145396543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).