(6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione

C27H34Cl2N6O3 — CID 122193188

IUPAC(6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione
SMILESN/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNCCCCCCOc2ccc(cc2)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C27H34Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h7-10,14-15,23,31H,1-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/t23-/m0/s1
InChIKeyBROUITSZMXUBKS-QHCPKHFHSA-N
MW561.51 g/mol
LogP4.07
Rot. Bonds

About (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione

(6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione (PubChem CID 122193188) has the molecular formula C27H34Cl2N6O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione.

Molecular Properties

Compound Name(6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione
PubChem CID122193188
Molecular FormulaC27H34Cl2N6O3
Molecular Weight561.51 g/mol
Exact Mass560.21
IUPAC Name(6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione
SMILESN/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNCCCCCCOc2ccc(cc2)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C27H34Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h7-10,14-15,23,31H,1-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/t23-/m0/s1
InChIKeyBROUITSZMXUBKS-QHCPKHFHSA-N
XLogP4.07
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione?
The IUPAC name of (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione (CID 122193188) is (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione.
What is the SMILES notation for (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione?
The canonical SMILES for (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione is N/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNCCCCCCOc2ccc(cc2)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione?
The InChIKey is BROUITSZMXUBKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h7-10,14-15,23,31H,1-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/t23-/m0/s1.
What are the key properties of (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione?
(6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione has a molecular weight of 561.51 g/mol, XLogP of 4.07, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-amino-14,32-dichloro-26-oxa-2,8,10,16,19-pentazatetracyclo[25.2.2.212,15.02,6]tritriaconta-1(29),9,12,14,27,30,32-heptaene-7,17-dione is sourced from PubChem (CID 122193188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).