(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine

C20H25N5O4 — CID 124815441

IUPAC(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILESCOc1cccc(CN2CC[C@]3(COCc4cnc(N(C)C)nc43)C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H25N5O4/c1-23(2)19-21-9-15-11-29-13-20(18(15)22-19)7-8-24(12-20)10-14-5-4-6-16(28-3)17(14)25(26)27/h4-6,9H,7-8,10-13H2,1-3H3/t20-/m1/s1
InChIKeyIBSOXYUQWAHTSG-HXUWFJFHSA-N
MW399.45 g/mol
LogP2.13
Rot. Bonds5

About (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine

(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine (PubChem CID 124815441) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine.

Molecular Properties

Compound Name(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
PubChem CID124815441
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
SMILESCOc1cccc(CN2CC[C@]3(COCc4cnc(N(C)C)nc43)C2)c1[N+](=O)[O-]
InChIInChI=1S/C20H25N5O4/c1-23(2)19-21-9-15-11-29-13-20(18(15)22-19)7-8-24(12-20)10-14-5-4-6-16(28-3)17(14)25(26)27/h4-6,9H,7-8,10-13H2,1-3H3/t20-/m1/s1
InChIKeyIBSOXYUQWAHTSG-HXUWFJFHSA-N
XLogP2.13
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8R)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 124815440
N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827973
[(8S)-2-(dimethylamino)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone
CID 97415558
1'-[(3-methoxyphenyl)methyl]-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131655121
1-[1'-(naphthalen-1-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
CID 155844108
(8R)-1'-[(2-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 124814711
4-nitro-3-(spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-ylmethyl)phenol
CID 131658871
1'-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine];hydrochloride
CID 155831481
1-[1'-[(2-methylsulfanylphenyl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-yl]pyrrolidin-2-one
CID 131648082
N,N-dimethyl-2-[(8S)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]acetamide
CID 97401528
5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid
CID 163310429
2-[3-[(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)methyl]indol-1-yl]acetic acid
CID 131642644

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The IUPAC name of (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine (CID 124815441) is (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine.
What is the SMILES notation for (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The canonical SMILES for (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine is COc1cccc(CN2CC[C@]3(COCc4cnc(N(C)C)nc43)C2)c1[N+](=O)[O-].
What is the InChIKey of (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
The InChIKey is IBSOXYUQWAHTSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-23(2)19-21-9-15-11-29-13-20(18(15)22-19)7-8-24(12-20)10-14-5-4-6-16(28-3)17(14)25(26)27/h4-6,9H,7-8,10-13H2,1-3H3/t20-/m1/s1.
What are the key properties of (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine?
(8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine has a molecular weight of 399.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1'-[(3-methoxy-2-nitrophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine is sourced from PubChem (CID 124815441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).