[(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-hydroxy-1,2-dihydropyridin-5-yl)methanone

C29H35N3O3 — CID 166814272

About [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone

[(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-hydroxy-1,2-dihydropyridin-5-yl)methanone (PubChem CID 166814272) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone.

Molecular Properties

• Compound Name: [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone
• PubChem CID: 166814272
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone
• SMILES: O=C(C1=CNC(O)C=C1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
• InChI: InChI=1S/C29H35N3O3/c33-21-5-3-18-11-24-28-8-7-23-26(29(28,22(18)12-21)9-10-31(24)15-17-1-2-17)20(13-28)16-32(23)27(35)19-4-6-25(34)30-14-19/h3-6,12,14,17,20,23-26,30,33-34H,1-2,7-11,13,15-16H2/t20-,23?,24?,25?,26?,28?,29?/m1/s1
• InChIKey: PJVIYQLADJTFBH-CETLIZKJSA-N
• XLogP: 2.66
• TPSA: 76.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone?

The IUPAC name of [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone (CID 166814272) is [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone.

What is the SMILES notation for [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone?

The canonical SMILES for [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone is O=C(C1=CNC(O)C=C1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21.

What is the InChIKey of [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone?

The InChIKey is PJVIYQLADJTFBH-CETLIZKJSA-N. The full InChI is InChI=1S/C29H35N3O3/c33-21-5-3-18-11-24-28-8-7-23-26(29(28,22(18)12-21)9-10-31(24)15-17-1-2-17)20(13-28)16-32(23)27(35)19-4-6-25(34)30-14-19/h3-6,12,14,17,20,23-26,30,33-34H,1-2,7-11,13,15-16H2/t20-,23?,24?,25?,26?,28?,29?/m1/s1.

What are the key properties of [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone?

[(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-hydroxy-1,2-dihydropyridin-5-yl)methanone has a molecular weight of 473.62 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-hydroxy-1,2-dihydropyridin-5-yl)methanone is sourced from PubChem (CID 166814272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).