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

C58H78N6O6 — CID 158830473

About (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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 158830473) has the molecular formula C58H78N6O6 and a molecular weight of 955.30 g/mol. Its IUPAC name is (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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: 158830473
• Molecular Formula: C58H78N6O6
• Molecular Weight: 955.30 g/mol
• Exact Mass: 954.60
• IUPAC Name: (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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]1C[C@@H]1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1[C@H]1C[C@@H]1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/2C29H39N3O3/c2*1-20(33)28(25-11-4-3-10-24(25)26-18-27(26)34-2)32-16-14-23(19-32)35-17-6-5-9-22-13-12-21-8-7-15-30-29(21)31-22/h2*3-4,10-13,23,26-28,33H,1,5-9,14-19H2,2H3,(H,30,31)/t23-,26-,27+,28+;23-,26-,27+,28-/m11/s1
• InChIKey: IWZBKOHOYDBAIW-RTTWEJNHSA-N
• XLogP: 10.34
• TPSA: 133.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.30
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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 158830473) is (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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]1C[C@@H]1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1[C@H]1C[C@@H]1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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 IWZBKOHOYDBAIW-RTTWEJNHSA-N. The full InChI is InChI=1S/2C29H39N3O3/c2*1-20(33)28(25-11-4-3-10-24(25)26-18-27(26)34-2)32-16-14-23(19-32)35-17-6-5-9-22-13-12-21-8-7-15-30-29(21)31-22/h2*3-4,10-13,23,26-28,33H,1,5-9,14-19H2,2H3,(H,30,31)/t23-,26-,27+,28+;23-,26-,27+,28-/m11/s1.

What are the key properties of (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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 955.30 g/mol, XLogP of 10.34, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(1R,2S)-2-methoxycyclopropyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1R,2S)-2-methoxycyclopropyl]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 158830473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).