(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C30H39ClN8O3 — CID 166870276

IUPAC(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC(N5CCN(C)CC5)CC4(C)C)nc(-c4cccc(N)n4)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C30H39ClN8O3/c1-5-23(40)37-13-14-38-20(16-37)18-42-27-24(29(38)41)28(34-26(25(27)31)21-7-6-8-22(32)33-21)39-17-19(15-30(39,2)3)36-11-9-35(4)10-12-36/h5-8,19-20H,1,9-18H2,2-4H3,(H2,32,33)/t19?,20-/m1/s1
InChIKeyPHEWOXGMXNANRS-GFOWMXPYSA-N
MW595.15 g/mol
LogP2.22
Rot. Bonds4

About (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870276) has the molecular formula C30H39ClN8O3 and a molecular weight of 595.15 g/mol. Its IUPAC name is (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166870276
Molecular FormulaC30H39ClN8O3
Molecular Weight595.15 g/mol
Exact Mass594.28
IUPAC Name(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC(N5CCN(C)CC5)CC4(C)C)nc(-c4cccc(N)n4)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C30H39ClN8O3/c1-5-23(40)37-13-14-38-20(16-37)18-42-27-24(29(38)41)28(34-26(25(27)31)21-7-6-8-22(32)33-21)39-17-19(15-30(39,2)3)36-11-9-35(4)10-12-36/h5-8,19-20H,1,9-18H2,2-4H3,(H2,32,33)/t19?,20-/m1/s1
InChIKeyPHEWOXGMXNANRS-GFOWMXPYSA-N
XLogP2.22
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870276) is (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4CC(N5CCN(C)CC5)CC4(C)C)nc(-c4cccc(N)n4)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is PHEWOXGMXNANRS-GFOWMXPYSA-N. The full InChI is InChI=1S/C30H39ClN8O3/c1-5-23(40)37-13-14-38-20(16-37)18-42-27-24(29(38)41)28(34-26(25(27)31)21-7-6-8-22(32)33-21)39-17-19(15-30(39,2)3)36-11-9-35(4)10-12-36/h5-8,19-20H,1,9-18H2,2-4H3,(H2,32,33)/t19?,20-/m1/s1.
What are the key properties of (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 595.15 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(6-amino-2-pyridinyl)-7-chloro-4-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).