(3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

C30H43N3O3 — CID 158485913

About (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

(3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (PubChem CID 158485913) has the molecular formula C30H43N3O3 and a molecular weight of 493.69 g/mol. Its IUPAC name is (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• PubChem CID: 158485913
• Molecular Formula: C30H43N3O3
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.33
• IUPAC Name: (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• SMILES: C=C(O)[C@H](c1ccccc1[C@@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H43N3O3/c1-21(2)36-23(4)27-12-5-6-13-28(27)29(22(3)34)33-18-16-26(20-33)35-19-8-7-11-25-15-14-24-10-9-17-31-30(24)32-25/h5-6,12-15,21,23,26,29,34H,3,7-11,16-20H2,1-2,4H3,(H,31,32)/t23-,26-,29-/m1/s1
• InChIKey: DSXIFTGBQIKVAD-YRKKDBSBSA-N
• XLogP: 6.15
• TPSA: 66.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The IUPAC name of (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (CID 158485913) is (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

What is the SMILES notation for (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The canonical SMILES for (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is C=C(O)[C@H](c1ccccc1[C@@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The InChIKey is DSXIFTGBQIKVAD-YRKKDBSBSA-N. The full InChI is InChI=1S/C30H43N3O3/c1-21(2)36-23(4)27-12-5-6-13-28(27)29(22(3)34)33-18-16-26(20-33)35-19-8-7-11-25-15-14-24-10-9-17-31-30(24)32-25/h5-6,12-15,21,23,26,29,34H,3,7-11,16-20H2,1-2,4H3,(H,31,32)/t23-,26-,29-/m1/s1.

What are the key properties of (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

(3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol has a molecular weight of 493.69 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(1R)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is sourced from PubChem (CID 158485913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).