3-[2-[(1R)-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

C29H39N3O3 — CID 158331411

IUPAC3-[2-[(1R)-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
SMILESC=C(O)C(c1ccccc1[C@H]1CC1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H39N3O3/c1-20(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/h3-4,10-13,23,26-28,33H,1,5-9,14-19H2,2H3,(H,30,31)/t23-,26-,27?,28?/m1/s1
InChIKeySLJPTNARSAWZQP-FNAHZRPXSA-N
MW477.65 g/mol
LogP5.17
Rot. Bonds11

About 3-[2-[(1R)-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

3-[2-[(1R)-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 158331411) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[2-[(1R)-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 Name3-[2-[(1R)-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 CID158331411
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name3-[2-[(1R)-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
SMILESC=C(O)C(c1ccccc1[C@H]1CC1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H39N3O3/c1-20(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/h3-4,10-13,23,26-28,33H,1,5-9,14-19H2,2H3,(H,30,31)/t23-,26-,27?,28?/m1/s1
InChIKeySLJPTNARSAWZQP-FNAHZRPXSA-N
XLogP5.17
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-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 3-[2-[(1R)-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 158331411) is 3-[2-[(1R)-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 3-[2-[(1R)-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 3-[2-[(1R)-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(c1ccccc1[C@H]1CC1OC)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 3-[2-[(1R)-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 SLJPTNARSAWZQP-FNAHZRPXSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-20(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/h3-4,10-13,23,26-28,33H,1,5-9,14-19H2,2H3,(H,30,31)/t23-,26-,27?,28?/m1/s1.
What are the key properties of 3-[2-[(1R)-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?
3-[2-[(1R)-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 477.65 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-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 158331411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).