(9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one

C32H30ClN5O3 — CID 148592940

IUPAC(9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2ccccc2OC/C=C\Cc2ccccc2-3)C[C@H]1C
InChIInChI=1S/C32H30ClN5O3/c1-4-28(39)36-18-21(3)37(19-20(36)2)30-24-17-25(33)29-23-13-6-8-15-27(23)41-16-10-9-12-22-11-5-7-14-26(22)38(31(24)34-29)32(40)35-30/h4-11,13-15,17,20-21H,1,12,16,18-19H2,2-3H3/b10-9-/t20-,21+/m1/s1
InChIKeyNAZPVEGPWSXZCB-XCTJSALUSA-N
MW568.08 g/mol
LogP5.20
Rot. Bonds2

About (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one

(9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one (PubChem CID 148592940) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one.

Molecular Properties

Compound Name(9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one
PubChem CID148592940
Molecular FormulaC32H30ClN5O3
Molecular Weight568.08 g/mol
Exact Mass567.20
IUPAC Name(9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2ccccc2OC/C=C\Cc2ccccc2-3)C[C@H]1C
InChIInChI=1S/C32H30ClN5O3/c1-4-28(39)36-18-21(3)37(19-20(36)2)30-24-17-25(33)29-23-13-6-8-15-27(23)41-16-10-9-12-22-11-5-7-14-26(22)38(31(24)34-29)32(40)35-30/h4-11,13-15,17,20-21H,1,12,16,18-19H2,2-3H3/b10-9-/t20-,21+/m1/s1
InChIKeyNAZPVEGPWSXZCB-XCTJSALUSA-N
XLogP5.20
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.08
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one?
The IUPAC name of (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one (CID 148592940) is (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one.
What is the SMILES notation for (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one?
The canonical SMILES for (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2ccccc2OC/C=C\Cc2ccccc2-3)C[C@H]1C.
What is the InChIKey of (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one?
The InChIKey is NAZPVEGPWSXZCB-XCTJSALUSA-N. The full InChI is InChI=1S/C32H30ClN5O3/c1-4-28(39)36-18-21(3)37(19-20(36)2)30-24-17-25(33)29-23-13-6-8-15-27(23)41-16-10-9-12-22-11-5-7-14-26(22)38(31(24)34-29)32(40)35-30/h4-11,13-15,17,20-21H,1,12,16,18-19H2,2-3H3/b10-9-/t20-,21+/m1/s1.
What are the key properties of (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one?
(9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one has a molecular weight of 568.08 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-20-chloro-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-oxa-1,24,27-triazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2,4,6,9,13,15,17,19,21,23,26-undecaen-25-one is sourced from PubChem (CID 148592940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).