(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile

C23H30ClN5O3 — CID 90077948

IUPAC(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1
InChIInChI=1S/C23H30ClN5O3/c1-31-21-12-32-5-3-20(21)27-18-7-16-11-28(14-25)13-23(16,8-18)22(30)29-4-2-19-15(10-29)6-17(24)9-26-19/h6,9,16,18,20-21,27H,2-5,7-8,10-13H2,1H3/t16-,18+,20?,21?,23-/m0/s1
InChIKeyDEZXRNAKCRPXCT-MBCHPUNESA-N
MW459.98 g/mol
LogP1.57
Rot. Bonds4

About (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile

(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile (PubChem CID 90077948) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile
PubChem CID90077948
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile
SMILESCOC1COCCC1N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1
InChIInChI=1S/C23H30ClN5O3/c1-31-21-12-32-5-3-20(21)27-18-7-16-11-28(14-25)13-23(16,8-18)22(30)29-4-2-19-15(10-29)6-17(24)9-26-19/h6,9,16,18,20-21,27H,2-5,7-8,10-13H2,1H3/t16-,18+,20?,21?,23-/m0/s1
InChIKeyDEZXRNAKCRPXCT-MBCHPUNESA-N
XLogP1.57
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile?
The IUPAC name of (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile (CID 90077948) is (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile.
What is the SMILES notation for (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile?
The canonical SMILES for (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile is COC1COCCC1N[C@@H]1C[C@H]2CN(C#N)C[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1.
What is the InChIKey of (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile?
The InChIKey is DEZXRNAKCRPXCT-MBCHPUNESA-N. The full InChI is InChI=1S/C23H30ClN5O3/c1-31-21-12-32-5-3-20(21)27-18-7-16-11-28(14-25)13-23(16,8-18)22(30)29-4-2-19-15(10-29)6-17(24)9-26-19/h6,9,16,18,20-21,27H,2-5,7-8,10-13H2,1H3/t16-,18+,20?,21?,23-/m0/s1.
What are the key properties of (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile?
(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile has a molecular weight of 459.98 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile is sourced from PubChem (CID 90077948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).