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

C45H47N5O6 — CID 135344436

IUPACN-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)C4C(C)C4COCc4ccccc4)ncc23)c(OC)c1
InChIInChI=1S/C45H47N5O6/c1-28-16-17-46-22-36(28)39-18-33-19-42(49-45(51)43-29(2)38(43)27-56-26-30-10-8-7-9-11-30)47-23-37(33)44(48-39)50(24-31-12-14-34(52-3)20-40(31)54-5)25-32-13-15-35(53-4)21-41(32)55-6/h7-23,29,38,43H,24-27H2,1-6H3,(H,47,49,51)
InChIKeyLPWOFRWGXNVTGO-UHFFFAOYSA-N
MW753.90 g/mol
LogP8.28
Rot. Bonds16

About 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

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 (PubChem CID 135344436) has the molecular formula C45H47N5O6 and a molecular weight of 753.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
PubChem CID135344436
Molecular FormulaC45H47N5O6
Molecular Weight753.90 g/mol
Exact Mass753.35
IUPAC NameN-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)C4C(C)C4COCc4ccccc4)ncc23)c(OC)c1
InChIInChI=1S/C45H47N5O6/c1-28-16-17-46-22-36(28)39-18-33-19-42(49-45(51)43-29(2)38(43)27-56-26-30-10-8-7-9-11-30)47-23-37(33)44(48-39)50(24-31-12-14-34(52-3)20-40(31)54-5)25-32-13-15-35(53-4)21-41(32)55-6/h7-23,29,38,43H,24-27H2,1-6H3,(H,47,49,51)
InChIKeyLPWOFRWGXNVTGO-UHFFFAOYSA-N
XLogP8.28
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)C4C(C)C4COCc4ccccc4)ncc23)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is LPWOFRWGXNVTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O6/c1-28-16-17-46-22-36(28)39-18-33-19-42(49-45(51)43-29(2)38(43)27-56-26-30-10-8-7-9-11-30)47-23-37(33)44(48-39)50(24-31-12-14-34(52-3)20-40(31)54-5)25-32-13-15-35(53-4)21-41(32)55-6/h7-23,29,38,43H,24-27H2,1-6H3,(H,47,49,51).
What are the key properties of 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?
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 has a molecular weight of 753.90 g/mol, XLogP of 8.28, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135344436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).