4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine

C25H29N5O — CID 135389111

IUPAC4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCN(C)[C@H]1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccccc4)ccc2-3)C1
InChIInChI=1S/C25H29N5O/c1-29(2)19-12-13-30(15-19)24-22-10-8-18-14-20(31-16-17-6-4-3-5-7-17)9-11-21(18)23(22)27-25(26)28-24/h3-7,9,11,14,19H,8,10,12-13,15-16H2,1-2H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyVYHNEDGAQSRFQJ-IBGZPJMESA-N
MW415.54 g/mol
LogP3.54
Rot. Bonds5

About 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine

4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 135389111) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID135389111
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCN(C)[C@H]1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccccc4)ccc2-3)C1
InChIInChI=1S/C25H29N5O/c1-29(2)19-12-13-30(15-19)24-22-10-8-18-14-20(31-16-17-6-4-3-5-7-17)9-11-21(18)23(22)27-25(26)28-24/h3-7,9,11,14,19H,8,10,12-13,15-16H2,1-2H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyVYHNEDGAQSRFQJ-IBGZPJMESA-N
XLogP3.54
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(methylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 135389233
6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25074119
8-[(4-chlorophenyl)methoxy]-4-[4-[2-[2-(3-methylsulfonylpropoxy)ethoxy]ethyl]piperazin-1-yl]-5,6-dihydrobenzo[h]quinazolin-2-amine;dihydrochloride
CID 159297375
2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride
CID 135389520
4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride
CID 135389301
4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid
CID 135389229
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]-1-methylcyclopentane-1-carboxylic acid
CID 142747206
7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid
CID 160685607
1-(3-acetylazetidin-1-yl)-4-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 137496083
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid
CID 135389380
7-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]-6-oxoheptanoic acid;dihydrochloride
CID 160685606
3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid
CID 135389141

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 135389111) is 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine is CN(C)[C@H]1CCN(c2nc(N)nc3c2CCc2cc(OCc4ccccc4)ccc2-3)C1.
What is the InChIKey of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is VYHNEDGAQSRFQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N5O/c1-29(2)19-12-13-30(15-19)24-22-10-8-18-14-20(31-16-17-6-4-3-5-7-17)9-11-21(18)23(22)27-25(26)28-24/h3-7,9,11,14,19H,8,10,12-13,15-16H2,1-2H3,(H2,26,27,28)/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine?
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 415.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-8-phenylmethoxy-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 135389111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).