N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

C29H33N7O3 — CID 174182671

IUPACN-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCCC1CN(C(C)=O)CCN(c2ccc3oc(-c4cnc(NC)c5cnc(NC(=O)C6CC6)cc45)nc3c2)C1
InChIInChI=1S/C29H33N7O3/c1-4-18-15-35(17(2)37)9-10-36(16-18)20-7-8-25-24(11-20)33-29(39-25)23-14-32-27(30-3)22-13-31-26(12-21(22)23)34-28(38)19-5-6-19/h7-8,11-14,18-19H,4-6,9-10,15-16H2,1-3H3,(H,30,32)(H,31,34,38)
InChIKeyUFYISJYCWJTVDU-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.52
Rot. Bonds6

About N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide

N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (PubChem CID 174182671) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
PubChem CID174182671
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC NameN-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
SMILESCCC1CN(C(C)=O)CCN(c2ccc3oc(-c4cnc(NC)c5cnc(NC(=O)C6CC6)cc45)nc3c2)C1
InChIInChI=1S/C29H33N7O3/c1-4-18-15-35(17(2)37)9-10-36(16-18)20-7-8-25-24(11-20)33-29(39-25)23-14-32-27(30-3)22-13-31-26(12-21(22)23)34-28(38)19-5-6-19/h7-8,11-14,18-19H,4-6,9-10,15-16H2,1-3H3,(H,30,32)(H,31,34,38)
InChIKeyUFYISJYCWJTVDU-UHFFFAOYSA-N
XLogP4.52
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide (CID 174182671) is N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is CCC1CN(C(C)=O)CCN(c2ccc3oc(-c4cnc(NC)c5cnc(NC(=O)C6CC6)cc45)nc3c2)C1.
What is the InChIKey of N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
The InChIKey is UFYISJYCWJTVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-4-18-15-35(17(2)37)9-10-36(16-18)20-7-8-25-24(11-20)33-29(39-25)23-14-32-27(30-3)22-13-31-26(12-21(22)23)34-28(38)19-5-6-19/h7-8,11-14,18-19H,4-6,9-10,15-16H2,1-3H3,(H,30,32)(H,31,34,38).
What are the key properties of N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide?
N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide has a molecular weight of 527.63 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetyl-6-ethyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 174182671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).