N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C25H26N6O3 — CID 174204243

IUPACN-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(N4CCC(OC)C4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C25H26N6O3/c1-26-23-18-11-27-22(30-24(32)14-3-4-14)10-17(18)19(12-28-23)25-29-20-9-15(5-6-21(20)34-25)31-8-7-16(13-31)33-2/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,26,28)(H,27,30,32)
InChIKeyYNDBGLAFNBWXTE-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.05
Rot. Bonds6

About N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 174204243) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID174204243
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2nc3cc(N4CCC(OC)C4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C25H26N6O3/c1-26-23-18-11-27-22(30-24(32)14-3-4-14)10-17(18)19(12-28-23)25-29-20-9-15(5-6-21(20)34-25)31-8-7-16(13-31)33-2/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,26,28)(H,27,30,32)
InChIKeyYNDBGLAFNBWXTE-UHFFFAOYSA-N
XLogP4.05
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 174204243) is N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CNc1ncc(-c2nc3cc(N4CCC(OC)C4)ccc3o2)c2cc(NC(=O)C3CC3)ncc12.
What is the InChIKey of N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is YNDBGLAFNBWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-26-23-18-11-27-22(30-24(32)14-3-4-14)10-17(18)19(12-28-23)25-29-20-9-15(5-6-21(20)34-25)31-8-7-16(13-31)33-2/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,26,28)(H,27,30,32).
What are the key properties of N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 458.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174204243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).