N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide

C34H34ClN5O5 — CID 135344496

IUPACN-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(Cl)cc3cc(NC(=O)C4C5CCC(C#N)C54)ncc23)c(OC)c1
InChIInChI=1S/C34H34ClN5O5/c1-42-23-8-5-20(27(13-23)44-3)17-40(18-21-6-9-24(43-2)14-28(21)45-4)33-26-16-37-30(12-22(26)11-29(35)38-33)39-34(41)32-25-10-7-19(15-36)31(25)32/h5-6,8-9,11-14,16,19,25,31-32H,7,10,17-18H2,1-4H3,(H,37,39,41)
InChIKeyALCOCDKBRGHDGA-UHFFFAOYSA-N
MW628.13 g/mol
LogP6.26
Rot. Bonds11

About N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide

N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 135344496) has the molecular formula C34H34ClN5O5 and a molecular weight of 628.13 g/mol. Its IUPAC name is N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide
PubChem CID135344496
Molecular FormulaC34H34ClN5O5
Molecular Weight628.13 g/mol
Exact Mass627.22
IUPAC NameN-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(Cl)cc3cc(NC(=O)C4C5CCC(C#N)C54)ncc23)c(OC)c1
InChIInChI=1S/C34H34ClN5O5/c1-42-23-8-5-20(27(13-23)44-3)17-40(18-21-6-9-24(43-2)14-28(21)45-4)33-26-16-37-30(12-22(26)11-29(35)38-33)39-34(41)32-25-10-7-19(15-36)31(25)32/h5-6,8-9,11-14,16,19,25,31-32H,7,10,17-18H2,1-4H3,(H,37,39,41)
InChIKeyALCOCDKBRGHDGA-UHFFFAOYSA-N
XLogP6.26
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-hydroxybicyclo[3.1.0]hexane-6-carboxamide
CID 135344824
N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135344436
N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]cyclopropane-1-carboxamide
CID 135345298
2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoylamino]propanamide
CID 135344339
tert-butyl N-[2-[2-[4-[(1S,2S)-2-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]pyrazol-1-yl]ethoxy]ethyl]carbamate
CID 135344674
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
2-[(5-cyano-2-pyridinyl)amino]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
CID 138996405
3-[4-[[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
CID 135345092
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate
CID 172594106

Frequently Asked Questions

What is the IUPAC name of N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide (CID 135344496) is N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(Cl)cc3cc(NC(=O)C4C5CCC(C#N)C54)ncc23)c(OC)c1.
What is the InChIKey of N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is ALCOCDKBRGHDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O5/c1-42-23-8-5-20(27(13-23)44-3)17-40(18-21-6-9-24(43-2)14-28(21)45-4)33-26-16-37-30(12-22(26)11-29(35)38-33)39-34(41)32-25-10-7-19(15-36)31(25)32/h5-6,8-9,11-14,16,19,25,31-32H,7,10,17-18H2,1-4H3,(H,37,39,41).
What are the key properties of N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide?
N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 628.13 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2,7-naphthyridin-3-yl]-2-cyanobicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 135344496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).