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

C32H40FN7O3 — CID 169145385

IUPAC(5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCCc1ccccc12
InChIInChI=1S/C32H40FN7O3/c1-38-18-23-25(16-32(38)12-4-8-21-7-2-3-9-24(21)32)34-29(43-20-30-10-5-14-40(30)17-22(33)15-30)35-26(23)39-13-6-11-31(19-39)27(41)36-28(42)37-31/h2-3,7,9,22H,4-6,8,10-20H2,1H3,(H2,36,37,41,42)/t22-,30+,31-,32+/m1/s1
InChIKeyCLRLMLHRXHQVBL-UHHPRNIFSA-N
MW589.72 g/mol
LogP2.83
Rot. Bonds4

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

(5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 169145385) has the molecular formula C32H40FN7O3 and a molecular weight of 589.72 g/mol. Its IUPAC name is (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
PubChem CID169145385
Molecular FormulaC32H40FN7O3
Molecular Weight589.72 g/mol
Exact Mass589.32
IUPAC Name(5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCCc1ccccc12
InChIInChI=1S/C32H40FN7O3/c1-38-18-23-25(16-32(38)12-4-8-21-7-2-3-9-24(21)32)34-29(43-20-30-10-5-14-40(30)17-22(33)15-30)35-26(23)39-13-6-11-31(19-39)27(41)36-28(42)37-31/h2-3,7,9,22H,4-6,8,10-20H2,1H3,(H2,36,37,41,42)/t22-,30+,31-,32+/m1/s1
InChIKeyCLRLMLHRXHQVBL-UHHPRNIFSA-N
XLogP2.83
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[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-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 169145385) is (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[C@]3(C2)NC(=O)NC3=O)C[C@]12CCCc1ccccc12.
What is the InChIKey of (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CLRLMLHRXHQVBL-UHHPRNIFSA-N. The full InChI is InChI=1S/C32H40FN7O3/c1-38-18-23-25(16-32(38)12-4-8-21-7-2-3-9-24(21)32)34-29(43-20-30-10-5-14-40(30)17-22(33)15-30)35-26(23)39-13-6-11-31(19-39)27(41)36-28(42)37-31/h2-3,7,9,22H,4-6,8,10-20H2,1H3,(H2,36,37,41,42)/t22-,30+,31-,32+/m1/s1.
What are the key properties of (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione?
(5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 589.72 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 169145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).