cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide

C25H28N4O3 — CID 170114221

IUPACcis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESC#CCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cccc4c3OCCN4)c(C)cn2)C1
InChIInChI=1S/C25H28N4O3/c1-3-6-23(30)28-18-8-4-7-17(13-18)25(31)29-22-14-20(16(2)15-27-22)19-9-5-10-21-24(19)32-12-11-26-21/h1,5,9-10,14-15,17-18,26H,4,6-8,11-13H2,2H3,(H,28,30)(H,27,29,31)/t17-,18+/m0/s1
InChIKeyUKDPSDRREVEMHX-ZWKOTPCHSA-N
MW432.52 g/mol
LogP3.50
Rot. Bonds5

About cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 170114221) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID170114221
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namecis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESC#CCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cccc4c3OCCN4)c(C)cn2)C1
InChIInChI=1S/C25H28N4O3/c1-3-6-23(30)28-18-8-4-7-17(13-18)25(31)29-22-14-20(16(2)15-27-22)19-9-5-10-21-24(19)32-12-11-26-21/h1,5,9-10,14-15,17-18,26H,4,6-8,11-13H2,2H3,(H,28,30)(H,27,29,31)/t17-,18+/m0/s1
InChIKeyUKDPSDRREVEMHX-ZWKOTPCHSA-N
XLogP3.50
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide (CID 170114221) is cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide is C#CCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cccc4c3OCCN4)c(C)cn2)C1.
What is the InChIKey of cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is UKDPSDRREVEMHX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-6-23(30)28-18-8-4-7-17(13-18)25(31)29-22-14-20(16(2)15-27-22)19-9-5-10-21-24(19)32-12-11-26-21/h1,5,9-10,14-15,17-18,26H,4,6-8,11-13H2,2H3,(H,28,30)(H,27,29,31)/t17-,18+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).