12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C29H28N4O4 — CID 20868090

IUPAC12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(C)Nc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C29H28N4O4/c1-17(2)30-21-14-22(27-26-25(21)28(34)19-5-3-4-6-20(19)29(26)37-31-27)33-11-9-32(10-12-33)15-18-7-8-23-24(13-18)36-16-35-23/h3-8,13-14,17,30H,9-12,15-16H2,1-2H3
InChIKeyJMDPSEJTIJDDLE-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.91
Rot. Bonds5

About 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 20868090) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID20868090
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(C)Nc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C29H28N4O4/c1-17(2)30-21-14-22(27-26-25(21)28(34)19-5-3-4-6-20(19)29(26)37-31-27)33-11-9-32(10-12-33)15-18-7-8-23-24(13-18)36-16-35-23/h3-8,13-14,17,30H,9-12,15-16H2,1-2H3
InChIKeyJMDPSEJTIJDDLE-UHFFFAOYSA-N
XLogP4.91
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Related Compounds

12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46504378
12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46504397
12-(azepan-1-yl)-10-(2-piperidin-1-ylethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20867988
12-(2-methylpropylamino)-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46257091
12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868280
methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
CID 46504393
10-(4-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3647738
10-(aziridin-1-yl)-12-chloro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 2246249
ethyl 3-[(8-oxo-12-pyrrolidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate
CID 3618158
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3612883
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868090) is 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CC(C)Nc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is JMDPSEJTIJDDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-17(2)30-21-14-22(27-26-25(21)28(34)19-5-3-4-6-20(19)29(26)37-31-27)33-11-9-32(10-12-33)15-18-7-8-23-24(13-18)36-16-35-23/h3-8,13-14,17,30H,9-12,15-16H2,1-2H3.
What are the key properties of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 496.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 20868090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).