10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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

C29H30N4O3 — CID 20868016

IUPAC10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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
SMILESCCCCNc1cc(N2CCN(c3ccc(OC)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C29H30N4O3/c1-3-4-13-30-23-18-24(33-16-14-32(15-17-33)19-9-11-20(35-2)12-10-19)27-26-25(23)28(34)21-7-5-6-8-22(21)29(26)36-31-27/h5-12,18,30H,3-4,13-17H2,1-2H3
InChIKeyBAEWEVXQXZROCB-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.59
Rot. Bonds7

About 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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

10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 (PubChem CID 20868016) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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.

Molecular Properties

Compound Name10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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
PubChem CID20868016
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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
SMILESCCCCNc1cc(N2CCN(c3ccc(OC)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C29H30N4O3/c1-3-4-13-30-23-18-24(33-16-14-32(15-17-33)19-9-11-20(35-2)12-10-19)27-26-25(23)28(34)21-7-5-6-8-22(21)29(26)36-31-27/h5-12,18,30H,3-4,13-17H2,1-2H3
InChIKeyBAEWEVXQXZROCB-UHFFFAOYSA-N
XLogP5.59
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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?
The IUPAC name of 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 20868016) is 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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.
What is the SMILES notation for 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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?
The canonical SMILES for 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 is CCCCNc1cc(N2CCN(c3ccc(OC)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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?
The InChIKey is BAEWEVXQXZROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-4-13-30-23-18-24(33-16-14-32(15-17-33)19-9-11-20(35-2)12-10-19)27-26-25(23)28(34)21-7-5-6-8-22(21)29(26)36-31-27/h5-12,18,30H,3-4,13-17H2,1-2H3.
What are the key properties of 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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?
10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 has a molecular weight of 482.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 is sourced from PubChem (CID 20868016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).