1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone

C25H32N2O3 — CID 89435315

About 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone

1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone (PubChem CID 89435315) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
• PubChem CID: 89435315
• Molecular Formula: C25H32N2O3
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.24
• IUPAC Name: 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
• InChI: InChI=1S/C25H32N2O3/c28-14-22(30)27-13-17-11-24-6-5-20(27)23(17)25(24)7-8-26(12-15-1-2-15)21(24)9-16-3-4-18(29)10-19(16)25/h3-4,10,15,17,20-21,23,28-29H,1-2,5-9,11-14H2/t17-,20?,21?,23?,24?,25?/m1/s1
• InChIKey: AUVDXUYGORHINQ-PDAZTOQSSA-N
• XLogP: 2.29
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone (CID 89435315) is 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone is O=C(CO)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21.

What is the InChIKey of 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone?

The InChIKey is AUVDXUYGORHINQ-PDAZTOQSSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-14-22(30)27-13-17-11-24-6-5-20(27)23(17)25(24)7-8-26(12-15-1-2-15)21(24)9-16-3-4-18(29)10-19(16)25/h3-4,10,15,17,20-21,23,28-29H,1-2,5-9,11-14H2/t17-,20?,21?,23?,24?,25?/m1/s1.

What are the key properties of 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone?

1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone has a molecular weight of 408.54 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 89435315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).