(3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C34H44ClFN7O4+ — CID 176704073

IUPAC(3Z)-3-[4-[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]-1,4-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)nc3c2COC2(CCCc4c(Cl)cc(O)cc42)C3)CCC[NH2+]1)C(=O)N(C)C
InChIInChI=1S/C34H43ClFN7O4/c1-41(2)31(45)28(37)12-22-18-42(10-5-9-38-22)30-25-19-47-34(8-3-6-24-26(34)13-23(44)14-27(24)35)16-29(25)39-32(40-30)46-20-33-7-4-11-43(33)17-21(36)15-33/h12-14,21,37-38,44H,3-11,15-20H2,1-2H3/p+1/b22-12-,37-28-/t21-,33+,34?/m1/s1
InChIKeyUBBRXWRUPSPYMR-BNMWVUHFSA-O
MW669.22 g/mol
LogP2.86
Rot. Bonds6

About (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 176704073) has the molecular formula C34H44ClFN7O4+ and a molecular weight of 669.22 g/mol. Its IUPAC name is (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
PubChem CID176704073
Molecular FormulaC34H44ClFN7O4+
Molecular Weight669.22 g/mol
Exact Mass668.31
IUPAC Name(3Z)-3-[4-[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]-1,4-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)nc3c2COC2(CCCc4c(Cl)cc(O)cc42)C3)CCC[NH2+]1)C(=O)N(C)C
InChIInChI=1S/C34H43ClFN7O4/c1-41(2)31(45)28(37)12-22-18-42(10-5-9-38-22)30-25-19-47-34(8-3-6-24-26(34)13-23(44)14-27(24)35)16-29(25)39-32(40-30)46-20-33-7-4-11-43(33)17-21(36)15-33/h12-14,21,37-38,44H,3-11,15-20H2,1-2H3/p+1/b22-12-,37-28-/t21-,33+,34?/m1/s1
InChIKeyUBBRXWRUPSPYMR-BNMWVUHFSA-O
XLogP2.86
TPSA131.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.22
LogP ≤ 52.86
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-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The IUPAC name of (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 176704073) is (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.
What is the SMILES notation for (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The canonical SMILES for (3Z)-3-[4-[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]-1,4-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)nc3c2COC2(CCCc4c(Cl)cc(O)cc42)C3)CCC[NH2+]1)C(=O)N(C)C.
What is the InChIKey of (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The InChIKey is UBBRXWRUPSPYMR-BNMWVUHFSA-O. The full InChI is InChI=1S/C34H43ClFN7O4/c1-41(2)31(45)28(37)12-22-18-42(10-5-9-38-22)30-25-19-47-34(8-3-6-24-26(34)13-23(44)14-27(24)35)16-29(25)39-32(40-30)46-20-33-7-4-11-43(33)17-21(36)15-33/h12-14,21,37-38,44H,3-11,15-20H2,1-2H3/p+1/b22-12-,37-28-/t21-,33+,34?/m1/s1.
What are the key properties of (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
(3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 669.22 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-[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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 176704073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).