N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide

C33H39N5O5 — CID 5330148

IUPACN-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide
SMILESCOc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C33H39N5O5/c1-22(39)38(13-10-14-43-21-23-11-8-7-9-12-23)30-19-29-25(20-34-30)17-28(24-15-26(41-5)18-27(16-24)42-6)31(35-29)36-32(40)37-33(2,3)4/h7-9,11-12,15-20H,10,13-14,21H2,1-6H3,(H2,35,36,37,40)
InChIKeyZXBIAWLOGMFTPF-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.19
Rot. Bonds11

About N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide

N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide (PubChem CID 5330148) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide
PubChem CID5330148
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC NameN-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide
SMILESCOc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C33H39N5O5/c1-22(39)38(13-10-14-43-21-23-11-8-7-9-12-23)30-19-29-25(20-34-30)17-28(24-15-26(41-5)18-27(16-24)42-6)31(35-29)36-32(40)37-33(2,3)4/h7-9,11-12,15-20H,10,13-14,21H2,1-6H3,(H2,35,36,37,40)
InChIKeyZXBIAWLOGMFTPF-UHFFFAOYSA-N
XLogP6.19
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide?
The IUPAC name of N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide (CID 5330148) is N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide.
What is the SMILES notation for N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide?
The canonical SMILES for N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide is COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide?
The InChIKey is ZXBIAWLOGMFTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-22(39)38(13-10-14-43-21-23-11-8-7-9-12-23)30-19-29-25(20-34-30)17-28(24-15-26(41-5)18-27(16-24)42-6)31(35-29)36-32(40)37-33(2,3)4/h7-9,11-12,15-20H,10,13-14,21H2,1-6H3,(H2,35,36,37,40).
What are the key properties of N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide?
N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide has a molecular weight of 585.71 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]-N-(3-phenylmethoxypropyl)acetamide is sourced from PubChem (CID 5330148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).