(3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C35H48FN8O3+ — CID 176704385

IUPAC(3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
SMILES[H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCCc4ccc(O)cc42)C3)CCC[NH2+]1)C(=O)N(C)C
InChIInChI=1S/C35H47FN8O3/c1-41(2)32(46)29(37)15-25-20-43(13-6-12-38-25)31-27-21-42(3)35(11-4-7-23-8-9-26(45)16-28(23)35)18-30(27)39-33(40-31)47-22-34-10-5-14-44(34)19-24(36)17-34/h8-9,15-16,24,37-38,45H,4-7,10-14,17-22H2,1-3H3/p+1/b25-15-,37-29-/t24-,34+,35+/m1/s1
InChIKeyVJYHKVSIMSRZQR-MWGNRDDLSA-O
MW647.82 g/mol
LogP2.12
Rot. Bonds6

About (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 176704385) has the molecular formula C35H48FN8O3+ and a molecular weight of 647.82 g/mol. Its IUPAC name is (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
PubChem CID176704385
Molecular FormulaC35H48FN8O3+
Molecular Weight647.82 g/mol
Exact Mass647.38
IUPAC Name(3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
SMILES[H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCCc4ccc(O)cc42)C3)CCC[NH2+]1)C(=O)N(C)C
InChIInChI=1S/C35H47FN8O3/c1-41(2)32(46)29(37)15-25-20-43(13-6-12-38-25)31-27-21-42(3)35(11-4-7-23-8-9-26(45)16-28(23)35)18-30(27)39-33(40-31)47-22-34-10-5-14-44(34)19-24(36)17-34/h8-9,15-16,24,37-38,45H,4-7,10-14,17-22H2,1-3H3/p+1/b25-15-,37-29-/t24-,34+,35+/m1/s1
InChIKeyVJYHKVSIMSRZQR-MWGNRDDLSA-O
XLogP2.12
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.82
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide with MolForge

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Related Compounds

US20230339981, Example 24
CID 169315002
US20230339981, Example 27
CID 169315008
US20230339981, Example 81
CID 169315300
US20230339981, Example 190
CID 169315481
US20230339981, Example 128
CID 169315568
1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166633301
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 168297877
US20230348495, Example 16
CID 156405105
US20230348495, Example 5
CID 156408296
US20230339981, Example 50
CID 169315145
US20240270758, Example Z9
CID 162766526
4-[4-[(3R)-3-aminoazepan-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167468793

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The IUPAC name of (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 176704385) is (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.
What is the SMILES notation for (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The canonical SMILES for (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is [H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCCc4ccc(O)cc42)C3)CCC[NH2+]1)C(=O)N(C)C.
What is the InChIKey of (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The InChIKey is VJYHKVSIMSRZQR-MWGNRDDLSA-O. The full InChI is InChI=1S/C35H47FN8O3/c1-41(2)32(46)29(37)15-25-20-43(13-6-12-38-25)31-27-21-42(3)35(11-4-7-23-8-9-26(45)16-28(23)35)18-30(27)39-33(40-31)47-22-34-10-5-14-44(34)19-24(36)17-34/h8-9,15-16,24,37-38,45H,4-7,10-14,17-22H2,1-3H3/p+1/b25-15-,37-29-/t24-,34+,35+/m1/s1.
What are the key properties of (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
(3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 647.82 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxy-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 176704385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).