(3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

C30H38N4O — CID 90392440

About (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

(3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (PubChem CID 90392440) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.

Molecular Properties

• Compound Name: (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
• PubChem CID: 90392440
• Molecular Formula: C30H38N4O
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.30
• IUPAC Name: (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
• SMILES: COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1nc(C)cc(C)n1)C2
• InChI: InChI=1S/C30H38N4O/c1-18-12-19(2)32-28(31-18)34-17-22-15-29-9-8-25(34)27(22)30(29)10-11-33(16-20-4-5-20)26(29)13-21-6-7-23(35-3)14-24(21)30/h6-7,12,14,20,22,25-27H,4-5,8-11,13,15-17H2,1-3H3/t22-,25?,26?,27?,29?,30?/m1/s1
• InChIKey: RAZJLUCXJCAZHM-BXGNEPPVSA-N
• XLogP: 4.69
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

The IUPAC name of (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (CID 90392440) is (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.

What is the SMILES notation for (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

The canonical SMILES for (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1nc(C)cc(C)n1)C2.

What is the InChIKey of (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

The InChIKey is RAZJLUCXJCAZHM-BXGNEPPVSA-N. The full InChI is InChI=1S/C30H38N4O/c1-18-12-19(2)32-28(31-18)34-17-22-15-29-9-8-25(34)27(22)30(29)10-11-33(16-20-4-5-20)26(29)13-21-6-7-23(35-3)14-24(21)30/h6-7,12,14,20,22,25-27H,4-5,8-11,13,15-17H2,1-3H3/t22-,25?,26?,27?,29?,30?/m1/s1.

What are the key properties of (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?

(3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene has a molecular weight of 470.66 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-20-(cyclopropylmethyl)-5-(4,6-dimethylpyrimidin-2-yl)-15-methoxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is sourced from PubChem (CID 90392440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).