8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile

C40H41N5O4 — CID 167337580

IUPAC8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile
SMILESN#Cc1cc(N2CC3CCCC3C2)c2ncc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)n2n1
InChIInChI=1S/C40H41N5O4/c41-20-33-19-34(44-22-31-17-10-18-32(31)23-44)40-42-21-35(45(40)43-33)37-39(48-26-30-15-8-3-9-16-30)38(47-25-29-13-6-2-7-14-29)36(49-37)27-46-24-28-11-4-1-5-12-28/h1-9,11-16,19,21,31-32,36-39H,10,17-18,22-27H2/t31?,32?,36-,37+,38-,39+/m1/s1
InChIKeyWSSLGFREXPGQFC-KMBWKUHHSA-N
MW655.80 g/mol
LogP6.66
Rot. Bonds12

About 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile

8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile (PubChem CID 167337580) has the molecular formula C40H41N5O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile
PubChem CID167337580
Molecular FormulaC40H41N5O4
Molecular Weight655.80 g/mol
Exact Mass655.32
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile
SMILESN#Cc1cc(N2CC3CCCC3C2)c2ncc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)n2n1
InChIInChI=1S/C40H41N5O4/c41-20-33-19-34(44-22-31-17-10-18-32(31)23-44)40-42-21-35(45(40)43-33)37-39(48-26-30-15-8-3-9-16-30)38(47-25-29-13-6-2-7-14-29)36(49-37)27-46-24-28-11-4-1-5-12-28/h1-9,11-16,19,21,31-32,36-39H,10,17-18,22-27H2/t31?,32?,36-,37+,38-,39+/m1/s1
InChIKeyWSSLGFREXPGQFC-KMBWKUHHSA-N
XLogP6.66
TPSA94.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile with MolForge

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Related Compounds

7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-N-cyclopentylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 142613244
2-chloro-7-[(3R,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167132890
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
7-[(2S,3S,4R,5R)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 71745547
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155228256
1-methyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 15726287
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridin-2-amine
CID 10951144
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile
CID 67288632

Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile?
The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile (CID 167337580) is 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile.
What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile?
The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile is N#Cc1cc(N2CC3CCCC3C2)c2ncc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)n2n1.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile?
The InChIKey is WSSLGFREXPGQFC-KMBWKUHHSA-N. The full InChI is InChI=1S/C40H41N5O4/c41-20-33-19-34(44-22-31-17-10-18-32(31)23-44)40-42-21-35(45(40)43-33)37-39(48-26-30-15-8-3-9-16-30)38(47-25-29-13-6-2-7-14-29)36(49-37)27-46-24-28-11-4-1-5-12-28/h1-9,11-16,19,21,31-32,36-39H,10,17-18,22-27H2/t31?,32?,36-,37+,38-,39+/m1/s1.
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile?
8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile has a molecular weight of 655.80 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[1,2-b]pyridazine-6-carbonitrile is sourced from PubChem (CID 167337580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).