13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one

C31H32N6O3 — CID 162653639

IUPAC13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2ccc(C)cc24)[C@@H](C)C1
InChIInChI=1S/C31H32N6O3/c1-7-25(38)35-12-13-36(20(6)16-35)29-22-15-24-27(21-14-18(4)8-9-23(21)40-24)33-30(22)37(31(39)34-29)28-19(5)10-11-32-26(28)17(2)3/h7-11,14-15,17,20H,1,12-13,16H2,2-6H3/t20-/m0/s1
InChIKeyOIOHQHHQPBDAKE-FQEVSTJZSA-N
MW536.64 g/mol
LogP5.04
Rot. Bonds4

About 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one

13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one (PubChem CID 162653639) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one.

Molecular Properties

Compound Name13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one
PubChem CID162653639
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2ccc(C)cc24)[C@@H](C)C1
InChIInChI=1S/C31H32N6O3/c1-7-25(38)35-12-13-36(20(6)16-35)29-22-15-24-27(21-14-18(4)8-9-23(21)40-24)33-30(22)37(31(39)34-29)28-19(5)10-11-32-26(28)17(2)3/h7-11,14-15,17,20H,1,12-13,16H2,2-6H3/t20-/m0/s1
InChIKeyOIOHQHHQPBDAKE-FQEVSTJZSA-N
XLogP5.04
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
The IUPAC name of 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one (CID 162653639) is 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one.
What is the SMILES notation for 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
The canonical SMILES for 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc23)oc2ccc(C)cc24)[C@@H](C)C1.
What is the InChIKey of 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
The InChIKey is OIOHQHHQPBDAKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-7-25(38)35-12-13-36(20(6)16-35)29-22-15-24-27(21-14-18(4)8-9-23(21)40-24)33-30(22)37(31(39)34-29)28-19(5)10-11-32-26(28)17(2)3/h7-11,14-15,17,20H,1,12-13,16H2,2-6H3/t20-/m0/s1.
What are the key properties of 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one has a molecular weight of 536.64 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one is sourced from PubChem (CID 162653639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).