(14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

About (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one

(14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (PubChem CID 125415824) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

Molecular Properties

Compound Name	(14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
PubChem CID	125415824
Molecular Formula	C29H36N6O4
Molecular Weight	532.65 g/mol
Exact Mass	532.28
IUPAC Name	(14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
SMILES	CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C(=O)c2cnccn2)CC3=O)CC1
InChI	InChI=1S/C29H36N6O4/c1-32-12-14-33(15-13-32)27(36)17-22-8-11-34-19-23(22)6-4-16-39-26-7-3-2-5-24(26)20-35(21-28(34)37)29(38)25-18-30-9-10-31-25/h2-7,9-10,18,22-23H,8,11-17,19-21H2,1H3/b6-4-/t22-,23-/m0/s1
InChIKey	FUNLSYLTCODUGL-LIOVRKMKSA-N
XLogP	1.70
TPSA	99.18 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The IUPAC name of (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one (CID 125415824) is (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one.

What is the SMILES notation for (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The canonical SMILES for (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C(=O)c2cnccn2)CC3=O)CC1.

What is the InChIKey of (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

The InChIKey is FUNLSYLTCODUGL-LIOVRKMKSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-32-12-14-33(15-13-32)27(36)17-22-8-11-34-19-23(22)6-4-16-39-26-7-3-2-5-24(26)20-35(21-28(34)37)29(38)25-18-30-9-10-31-25/h2-7,9-10,18,22-23H,8,11-17,19-21H2,1H3/b6-4-/t22-,23-/m0/s1.

What are the key properties of (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one?

(14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one has a molecular weight of 532.65 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16S,17S)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(pyrazine-2-carbonyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one is sourced from PubChem (CID 125415824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).