1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide

C30H40N6O3 — CID 143797894

IUPAC1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide
SMILESC=CN(C=C)c1ccc(C(=O)CCN2CCCCC2)cn1.CNC(=O)c1ccc(C(N)=O)c(NCC2CC2)c1
InChIInChI=1S/C17H23N3O.C13H17N3O2/c1-3-20(4-2)17-9-8-15(14-18-17)16(21)10-13-19-11-6-5-7-12-19;1-15-13(18)9-4-5-10(12(14)17)11(6-9)16-7-8-2-3-8/h3-4,8-9,14H,1-2,5-7,10-13H2;4-6,8,16H,2-3,7H2,1H3,(H2,14,17)(H,15,18)
InChIKeySUFGUJWUCVKSOB-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.20
Rot. Bonds12

About 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide

1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide (PubChem CID 143797894) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide
PubChem CID143797894
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide
SMILESC=CN(C=C)c1ccc(C(=O)CCN2CCCCC2)cn1.CNC(=O)c1ccc(C(N)=O)c(NCC2CC2)c1
InChIInChI=1S/C17H23N3O.C13H17N3O2/c1-3-20(4-2)17-9-8-15(14-18-17)16(21)10-13-19-11-6-5-7-12-19;1-15-13(18)9-4-5-10(12(14)17)11(6-9)16-7-8-2-3-8/h3-4,8-9,14H,1-2,5-7,10-13H2;4-6,8,16H,2-3,7H2,1H3,(H2,14,17)(H,15,18)
InChIKeySUFGUJWUCVKSOB-UHFFFAOYSA-N
XLogP4.20
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide (CID 143797894) is 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide is C=CN(C=C)c1ccc(C(=O)CCN2CCCCC2)cn1.CNC(=O)c1ccc(C(N)=O)c(NCC2CC2)c1.
What is the InChIKey of 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide?
The InChIKey is SUFGUJWUCVKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.C13H17N3O2/c1-3-20(4-2)17-9-8-15(14-18-17)16(21)10-13-19-11-6-5-7-12-19;1-15-13(18)9-4-5-10(12(14)17)11(6-9)16-7-8-2-3-8/h3-4,8-9,14H,1-2,5-7,10-13H2;4-6,8,16H,2-3,7H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide?
1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide has a molecular weight of 532.69 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[bis(ethenyl)amino]-3-pyridinyl]-3-piperidin-1-ylpropan-1-one;2-(cyclopropylmethylamino)-4-N-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 143797894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).