10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

C26H30N6O3S — CID 90431359

IUPAC10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1
InChIInChI=1S/C26H30N6O3S/c1-31-10-12-32(13-11-31)26(34)19-5-6-22-20(15-19)29-24(33)21-17-36-25(30-21)18-7-9-28-23(16-18)27-8-3-2-4-14-35-22/h5-7,9,15-17H,2-4,8,10-14H2,1H3,(H,27,28)(H,29,33)
InChIKeyQGBBOVLJLBDVEU-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.82
Rot. Bonds1

About 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (PubChem CID 90431359) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.

Molecular Properties

Compound Name10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
PubChem CID90431359
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1
InChIInChI=1S/C26H30N6O3S/c1-31-10-12-32(13-11-31)26(34)19-5-6-22-20(15-19)29-24(33)21-17-36-25(30-21)18-7-9-28-23(16-18)27-8-3-2-4-14-35-22/h5-7,9,15-17H,2-4,8,10-14H2,1H3,(H,27,28)(H,29,33)
InChIKeyQGBBOVLJLBDVEU-UHFFFAOYSA-N
XLogP3.82
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The IUPAC name of 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (CID 90431359) is 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.
What is the SMILES notation for 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The canonical SMILES for 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is CN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1.
What is the InChIKey of 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The InChIKey is QGBBOVLJLBDVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-31-10-12-32(13-11-31)26(34)19-5-6-22-20(15-19)29-24(33)21-17-36-25(30-21)18-7-9-28-23(16-18)27-8-3-2-4-14-35-22/h5-7,9,15-17H,2-4,8,10-14H2,1H3,(H,27,28)(H,29,33).
What are the key properties of 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one has a molecular weight of 506.63 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is sourced from PubChem (CID 90431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).