2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C28H26ClN5O3 — CID 25060411

IUPAC2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC
InChIInChI=1S/C28H26ClN5O3/c1-35-26-10-22-21-9-24(34-28(31)23(21)14-33-25(22)11-27(26)36-2)17-8-20(13-32-12-17)37-15-19(30)7-16-4-3-5-18(29)6-16/h3-6,8-14,19H,7,15,30H2,1-2H3,(H2,31,34)/t19-/m0/s1
InChIKeyYHWXSMVLIYQGKB-IBGZPJMESA-N
MW516.00 g/mol
LogP5.05
Rot. Bonds8

About 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 25060411) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID25060411
Molecular FormulaC28H26ClN5O3
Molecular Weight516.00 g/mol
Exact Mass515.17
IUPAC Name2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC
InChIInChI=1S/C28H26ClN5O3/c1-35-26-10-22-21-9-24(34-28(31)23(21)14-33-25(22)11-27(26)36-2)17-8-20(13-32-12-17)37-15-19(30)7-16-4-3-5-18(29)6-16/h3-6,8-14,19H,7,15,30H2,1-2H3,(H2,31,34)/t19-/m0/s1
InChIKeyYHWXSMVLIYQGKB-IBGZPJMESA-N
XLogP5.05
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 123631
CID 123631
CID 5330175
CID 5330175
CID 17754396
CID 17754396
CID 11519624
CID 11519624
CID 4913175
CID 4913175
CID 5328930
CID 5328930
CID 5329019
CID 5329019
CID 5329020
CID 5329020
CID 5329021
CID 5329021
CID 5329022
CID 5329022
CID 5329024
CID 5329024
CID 5329026
CID 5329026

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 25060411) is 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is YHWXSMVLIYQGKB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-35-26-10-22-21-9-24(34-28(31)23(21)14-33-25(22)11-27(26)36-2)17-8-20(13-32-12-17)37-15-19(30)7-16-4-3-5-18(29)6-16/h3-6,8-14,19H,7,15,30H2,1-2H3,(H2,31,34)/t19-/m0/s1.
What are the key properties of 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 516.00 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 25060411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).