(6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one

C24H31N7O2S — CID 174020774

IUPAC(6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one
SMILESC=C/C=C1\N=C(C)c2nncn2[C@@H](S)CCCOc2cc(N3CCN(C)CC3)ccc2C(=O)N1
InChIInChI=1S/C24H31N7O2S/c1-4-6-21-26-17(2)23-28-25-16-31(23)22(34)7-5-14-33-20-15-18(8-9-19(20)24(32)27-21)30-12-10-29(3)11-13-30/h4,6,8-9,15-16,22,34H,1,5,7,10-14H2,2-3H3,(H,27,32)/b21-6+,26-17?/t22-/m0/s1
InChIKeyCVXPLFGHBWRQNM-VBHLDADKSA-N
MW481.63 g/mol
LogP2.90
Rot. Bonds2

About (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one

(6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one (PubChem CID 174020774) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one.

Molecular Properties

Compound Name(6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one
PubChem CID174020774
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC Name(6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one
SMILESC=C/C=C1\N=C(C)c2nncn2[C@@H](S)CCCOc2cc(N3CCN(C)CC3)ccc2C(=O)N1
InChIInChI=1S/C24H31N7O2S/c1-4-6-21-26-17(2)23-28-25-16-31(23)22(34)7-5-14-33-20-15-18(8-9-19(20)24(32)27-21)30-12-10-29(3)11-13-30/h4,6,8-9,15-16,22,34H,1,5,7,10-14H2,2-3H3,(H,27,32)/b21-6+,26-17?/t22-/m0/s1
InChIKeyCVXPLFGHBWRQNM-VBHLDADKSA-N
XLogP2.90
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one?
The IUPAC name of (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one (CID 174020774) is (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one.
What is the SMILES notation for (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one?
The canonical SMILES for (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one is C=C/C=C1\N=C(C)c2nncn2[C@@H](S)CCCOc2cc(N3CCN(C)CC3)ccc2C(=O)N1.
What is the InChIKey of (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one?
The InChIKey is CVXPLFGHBWRQNM-VBHLDADKSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-4-6-21-26-17(2)23-28-25-16-31(23)22(34)7-5-14-33-20-15-18(8-9-19(20)24(32)27-21)30-12-10-29(3)11-13-30/h4,6,8-9,15-16,22,34H,1,5,7,10-14H2,2-3H3,(H,27,32)/b21-6+,26-17?/t22-/m0/s1.
What are the key properties of (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one?
(6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one has a molecular weight of 481.63 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14Z)-12-methyl-20-(4-methylpiperazin-1-yl)-14-prop-2-enylidene-6-sulfanyl-2-oxa-7,9,10,13,15-pentazatricyclo[15.4.0.07,11]henicosa-1(17),8,10,12,18,20-hexaen-16-one is sourced from PubChem (CID 174020774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).