12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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

C25H29N5O2 — CID 20867934

IUPAC12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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
SMILESCN1CCN(c2cc(NCCN3CCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C25H29N5O2/c1-28-12-14-30(15-13-28)20-16-19(26-8-11-29-9-4-5-10-29)21-22-23(20)27-32-25(22)18-7-3-2-6-17(18)24(21)31/h2-3,6-7,16,26H,4-5,8-15H2,1H3
InChIKeyQEARSFNFKKXZBU-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.30
Rot. Bonds5

About 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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

12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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 (PubChem CID 20867934) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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.

Molecular Properties

Compound Name12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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
PubChem CID20867934
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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
SMILESCN1CCN(c2cc(NCCN3CCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C25H29N5O2/c1-28-12-14-30(15-13-28)20-16-19(26-8-11-29-9-4-5-10-29)21-22-23(20)27-32-25(22)18-7-3-2-6-17(18)24(21)31/h2-3,6-7,16,26H,4-5,8-15H2,1H3
InChIKeyQEARSFNFKKXZBU-UHFFFAOYSA-N
XLogP3.30
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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?
The IUPAC name of 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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 20867934) is 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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.
What is the SMILES notation for 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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?
The canonical SMILES for 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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 is CN1CCN(c2cc(NCCN3CCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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?
The InChIKey is QEARSFNFKKXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-28-12-14-30(15-13-28)20-16-19(26-8-11-29-9-4-5-10-29)21-22-23(20)27-32-25(22)18-7-3-2-6-17(18)24(21)31/h2-3,6-7,16,26H,4-5,8-15H2,1H3.
What are the key properties of 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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?
12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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 has a molecular weight of 431.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylpiperazin-1-yl)-10-(2-pyrrolidin-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 is sourced from PubChem (CID 20867934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).