(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide

C27H32N4O6 — CID 129015096

About (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide

(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide (PubChem CID 129015096) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide
• PubChem CID: 129015096
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide
• SMILES: COc1cc(NC(=O)/C(C)=C(\O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)O)ncn1
• InChI: InChI=1S/C27H32N4O6/c1-14(25(34)30-19-11-20(36-3)29-13-28-19)22(33)24-27-8-9-31(12-15-4-5-15)18(26(27,2)35)10-16-6-7-17(32)23(37-24)21(16)27/h6-7,11,13,15,18,24,32-33,35H,4-5,8-10,12H2,1-3H3,(H,28,29,30,34)/b22-14-/t18-,24+,26-,27+/m1/s1
• InChIKey: ZVDMXBXWPKUWAQ-QEVVORLLSA-N
• XLogP: 2.45
• TPSA: 137.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide?

The IUPAC name of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide (CID 129015096) is (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide.

What is the SMILES notation for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide?

The canonical SMILES for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide is COc1cc(NC(=O)/C(C)=C(\O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@@]3(C)O)ncn1.

What is the InChIKey of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide?

The InChIKey is ZVDMXBXWPKUWAQ-QEVVORLLSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-14(25(34)30-19-11-20(36-3)29-13-28-19)22(33)24-27-8-9-31(12-15-4-5-15)18(26(27,2)35)10-16-6-7-17(32)23(37-24)21(16)27/h6-7,11,13,15,18,24,32-33,35H,4-5,8-10,12H2,1-3H3,(H,28,29,30,34)/b22-14-/t18-,24+,26-,27+/m1/s1.

What are the key properties of (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide?

(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide has a molecular weight of 508.58 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 129015096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).