(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

C29H39N3O3 — CID 146863915

IUPAC(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
SMILESC=C(O)[C@H](c1ccccc1[C@H]1C[C@@H]1OC)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-NNTQFHGGSA-N
MW477.65 g/mol
LogP5.17
Rot. Bonds11

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

(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 (PubChem CID 146863915) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 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.

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
PubChem CID146863915
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
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
SMILESC=C(O)[C@H](c1ccccc1[C@H]1C[C@@H]1OC)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-NNTQFHGGSA-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 (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?
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 (CID 146863915) 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.
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?
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 is 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?
The InChIKey is SLJPTNARSAWZQP-NNTQFHGGSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 146863915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).