N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C38H36N8O5 — CID 162076236

IUPACN-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESNc1ccccc1NC(=O)c1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@H]4C3=O)CC2)nc1
InChIInChI=1S/C38H36N8O5/c39-27-6-2-4-8-29(27)43-36(48)24-17-40-38(41-18-24)44-13-11-22(12-14-44)19-45-20-33(47)46-30(37(45)49)16-26-25-5-1-3-7-28(25)42-34(26)35(46)23-9-10-31-32(15-23)51-21-50-31/h1-10,15,17-18,22,30,35,42H,11-14,16,19-21,39H2,(H,43,48)/t30-,35+/m0/s1
InChIKeyPHNWOWPXWKWQPS-LWQYYNMXSA-N
MW684.76 g/mol
LogP4.12
Rot. Bonds6

About N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 162076236) has the molecular formula C38H36N8O5 and a molecular weight of 684.76 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID162076236
Molecular FormulaC38H36N8O5
Molecular Weight684.76 g/mol
Exact Mass684.28
IUPAC NameN-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESNc1ccccc1NC(=O)c1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@H]4C3=O)CC2)nc1
InChIInChI=1S/C38H36N8O5/c39-27-6-2-4-8-29(27)43-36(48)24-17-40-38(41-18-24)44-13-11-22(12-14-44)19-45-20-33(47)46-30(37(45)49)16-26-25-5-1-3-7-28(25)42-34(26)35(46)23-9-10-31-32(15-23)51-21-50-31/h1-10,15,17-18,22,30,35,42H,11-14,16,19-21,39H2,(H,43,48)/t30-,35+/m0/s1
InChIKeyPHNWOWPXWKWQPS-LWQYYNMXSA-N
XLogP4.12
TPSA159.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.76
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 162076236) is N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is Nc1ccccc1NC(=O)c1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@H]4C3=O)CC2)nc1.
What is the InChIKey of N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is PHNWOWPXWKWQPS-LWQYYNMXSA-N. The full InChI is InChI=1S/C38H36N8O5/c39-27-6-2-4-8-29(27)43-36(48)24-17-40-38(41-18-24)44-13-11-22(12-14-44)19-45-20-33(47)46-30(37(45)49)16-26-25-5-1-3-7-28(25)42-34(26)35(46)23-9-10-31-32(15-23)51-21-50-31/h1-10,15,17-18,22,30,35,42H,11-14,16,19-21,39H2,(H,43,48)/t30-,35+/m0/s1.
What are the key properties of N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?
N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 684.76 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162076236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).