(5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C31H36ClFN6O5 — CID 170423950

IUPAC(5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)[C@]2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3COC3(CCCc5c(Cl)cc(O)cc53)C4)C2)N1
InChIInChI=1S/C31H36ClFN6O5/c32-23-11-19(40)10-22-20(23)4-1-7-31(22)13-24-21(15-44-31)25(38-8-3-6-30(16-38)26(41)36-27(42)37-30)35-28(34-24)43-17-29-5-2-9-39(29)14-18(33)12-29/h10-11,18,40H,1-9,12-17H2,(H2,36,37,41,42)/t18-,29+,30-,31?/m1/s1
InChIKeyJJELNYYZIKUPRG-BCALDGPSSA-N
MW627.12 g/mol
LogP3.27
Rot. Bonds4

About (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione

(5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 170423950) has the molecular formula C31H36ClFN6O5 and a molecular weight of 627.12 g/mol. Its IUPAC name is (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID170423950
Molecular FormulaC31H36ClFN6O5
Molecular Weight627.12 g/mol
Exact Mass626.24
IUPAC Name(5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)[C@]2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3COC3(CCCc5c(Cl)cc(O)cc53)C4)C2)N1
InChIInChI=1S/C31H36ClFN6O5/c32-23-11-19(40)10-22-20(23)4-1-7-31(22)13-24-21(15-44-31)25(38-8-3-6-30(16-38)26(41)36-27(42)37-30)35-28(34-24)43-17-29-5-2-9-39(29)14-18(33)12-29/h10-11,18,40H,1-9,12-17H2,(H2,36,37,41,42)/t18-,29+,30-,31?/m1/s1
InChIKeyJJELNYYZIKUPRG-BCALDGPSSA-N
XLogP3.27
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.12
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 170423950) is (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)[C@]2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3COC3(CCCc5c(Cl)cc(O)cc53)C4)C2)N1.
What is the InChIKey of (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JJELNYYZIKUPRG-BCALDGPSSA-N. The full InChI is InChI=1S/C31H36ClFN6O5/c32-23-11-19(40)10-22-20(23)4-1-7-31(22)13-24-21(15-44-31)25(38-8-3-6-30(16-38)26(41)36-27(42)37-30)35-28(34-24)43-17-29-5-2-9-39(29)14-18(33)12-29/h10-11,18,40H,1-9,12-17H2,(H2,36,37,41,42)/t18-,29+,30-,31?/m1/s1.
What are the key properties of (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
(5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 627.12 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[8-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 170423950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).