methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate

C33H40N8O3 — CID 166458737

IUPACmethyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(N1CCC(c3ccnc(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)n3)CC1)C2
InChIInChI=1S/C33H40N8O3/c1-44-31(43)22-15-33(16-22)17-23(18-33)39-10-7-21(8-11-39)26-6-9-34-32(36-26)40-12-13-41-24(20-40)19-35-30-28(41)14-27(37-38-30)25-4-2-3-5-29(25)42/h2-6,9,14,21-24,42H,7-8,10-13,15-20H2,1H3,(H,35,38)/t22?,23?,24-,33?/m0/s1
InChIKeyNGVNXVDJFNOZEC-VKPZVGQTSA-N
MW596.74 g/mol
LogP3.67
Rot. Bonds5

About methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate

methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate (PubChem CID 166458737) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate
PubChem CID166458737
Molecular FormulaC33H40N8O3
Molecular Weight596.74 g/mol
Exact Mass596.32
IUPAC Namemethyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(N1CCC(c3ccnc(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)n3)CC1)C2
InChIInChI=1S/C33H40N8O3/c1-44-31(43)22-15-33(16-22)17-23(18-33)39-10-7-21(8-11-39)26-6-9-34-32(36-26)40-12-13-41-24(20-40)19-35-30-28(41)14-27(37-38-30)25-4-2-3-5-29(25)42/h2-6,9,14,21-24,42H,7-8,10-13,15-20H2,1H3,(H,35,38)/t22?,23?,24-,33?/m0/s1
InChIKeyNGVNXVDJFNOZEC-VKPZVGQTSA-N
XLogP3.67
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate (CID 166458737) is methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)CC(N1CCC(c3ccnc(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)n3)CC1)C2.
What is the InChIKey of methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate?
The InChIKey is NGVNXVDJFNOZEC-VKPZVGQTSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-44-31(43)22-15-33(16-22)17-23(18-33)39-10-7-21(8-11-39)26-6-9-34-32(36-26)40-12-13-41-24(20-40)19-35-30-28(41)14-27(37-38-30)25-4-2-3-5-29(25)42/h2-6,9,14,21-24,42H,7-8,10-13,15-20H2,1H3,(H,35,38)/t22?,23?,24-,33?/m0/s1.
What are the key properties of methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate?
methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate has a molecular weight of 596.74 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 166458737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).