methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate

C33H39N7O3 — CID 156557984

IUPACmethyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCC(c3cnc(N4CCc5[nH]c6nnc(-c7ccccc7O)cc6c5[C@@H]4C)nc3)CC2)CC1
InChIInChI=1S/C33H39N7O3/c1-20-30-26-17-28(25-5-3-4-6-29(25)41)37-38-31(26)36-27(30)13-16-40(20)33-34-18-23(19-35-33)21-11-14-39(15-12-21)24-9-7-22(8-10-24)32(42)43-2/h3-6,17-22,24,41H,7-16H2,1-2H3,(H,36,38)/t20-,22?,24?/m0/s1
InChIKeyHXVHOWXLCQJSHB-INVBSJAUSA-N
MW581.72 g/mol
LogP5.16
Rot. Bonds5

About methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate

methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 156557984) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate
PubChem CID156557984
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC Namemethyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2CCC(c3cnc(N4CCc5[nH]c6nnc(-c7ccccc7O)cc6c5[C@@H]4C)nc3)CC2)CC1
InChIInChI=1S/C33H39N7O3/c1-20-30-26-17-28(25-5-3-4-6-29(25)41)37-38-31(26)36-27(30)13-16-40(20)33-34-18-23(19-35-33)21-11-14-39(15-12-21)24-9-7-22(8-10-24)32(42)43-2/h3-6,17-22,24,41H,7-16H2,1-2H3,(H,36,38)/t20-,22?,24?/m0/s1
InChIKeyHXVHOWXLCQJSHB-INVBSJAUSA-N
XLogP5.16
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate (CID 156557984) is methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2CCC(c3cnc(N4CCc5[nH]c6nnc(-c7ccccc7O)cc6c5[C@@H]4C)nc3)CC2)CC1.
What is the InChIKey of methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is HXVHOWXLCQJSHB-INVBSJAUSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-20-30-26-17-28(25-5-3-4-6-29(25)41)37-38-31(26)36-27(30)13-16-40(20)33-34-18-23(19-35-33)21-11-14-39(15-12-21)24-9-7-22(8-10-24)32(42)43-2/h3-6,17-22,24,41H,7-16H2,1-2H3,(H,36,38)/t20-,22?,24?/m0/s1.
What are the key properties of methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 156557984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).