1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one

C25H39N3O3 — CID 155995543

IUPAC1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)N3CCCC(CO)C3)ccc21
InChIInChI=1S/C25H39N3O3/c1-19(2)24(30)28-14-7-5-3-4-6-12-26-16-22-15-21(10-11-23(22)28)25(31)27-13-8-9-20(17-27)18-29/h10-11,15,19-20,26,29H,3-9,12-14,16-18H2,1-2H3
InChIKeyZCQFAMNXAXDWSZ-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.57
Rot. Bonds3

About 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one

1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one (PubChem CID 155995543) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
PubChem CID155995543
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)N3CCCC(CO)C3)ccc21
InChIInChI=1S/C25H39N3O3/c1-19(2)24(30)28-14-7-5-3-4-6-12-26-16-22-15-21(10-11-23(22)28)25(31)27-13-8-9-20(17-27)18-29/h10-11,15,19-20,26,29H,3-9,12-14,16-18H2,1-2H3
InChIKeyZCQFAMNXAXDWSZ-UHFFFAOYSA-N
XLogP3.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995487
2,3-dihydro-1H-inden-5-yl-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422317
2,3-dihydro-1H-isoindol-5-yl-(3-ethylpiperidin-1-yl)methanone
CID 103998035
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995190
2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995485
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
2-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995514
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110070548
2-methyl-1-[6-(piperidin-4-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82260239
2-methyl-1-[6-(piperidin-3-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82260294

Frequently Asked Questions

What is the IUPAC name of 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one (CID 155995543) is 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)N3CCCC(CO)C3)ccc21.
What is the InChIKey of 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
The InChIKey is ZCQFAMNXAXDWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19(2)24(30)28-14-7-5-3-4-6-12-26-16-22-15-21(10-11-23(22)28)25(31)27-13-8-9-20(17-27)18-29/h10-11,15,19-20,26,29H,3-9,12-14,16-18H2,1-2H3.
What are the key properties of 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one?
1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one has a molecular weight of 429.61 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 155995543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).