N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine

C51H72N10O6 — CID 87638678

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCCOc1ccc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)cc1OCC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C31H43N5O4.C20H29N5O2/c1-5-39-26-11-10-22(18-29(26)40-6-2)21-35-16-12-23(13-17-35)32-31-33-25-20-28(38-4)27(37-3)19-24(25)30(34-31)36-14-8-7-9-15-36;1-26-17-12-15-16(13-18(17)27-2)23-20(22-14-6-8-21-9-7-14)24-19(15)25-10-4-3-5-11-25/h10-11,18-20,23H,5-9,12-17,21H2,1-4H3,(H,32,33,34);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyZTXKWFSHYQXXBH-UHFFFAOYSA-N
MW921.20 g/mol
LogP8.31
Rot. Bonds16

About N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine

N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (PubChem CID 87638678) has the molecular formula C51H72N10O6 and a molecular weight of 921.20 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
PubChem CID87638678
Molecular FormulaC51H72N10O6
Molecular Weight921.20 g/mol
Exact Mass920.56
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCCOc1ccc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)cc1OCC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C31H43N5O4.C20H29N5O2/c1-5-39-26-11-10-22(18-29(26)40-6-2)21-35-16-12-23(13-17-35)32-31-33-25-20-28(38-4)27(37-3)19-24(25)30(34-31)36-14-8-7-9-15-36;1-26-17-12-15-16(13-18(17)27-2)23-20(22-14-6-8-21-9-7-14)24-19(15)25-10-4-3-5-11-25/h10-11,18-20,23H,5-9,12-17,21H2,1-4H3,(H,32,33,34);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyZTXKWFSHYQXXBH-UHFFFAOYSA-N
XLogP8.31
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (CID 87638678) is N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is CCOc1ccc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)cc1OCC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The InChIKey is ZTXKWFSHYQXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4.C20H29N5O2/c1-5-39-26-11-10-22(18-29(26)40-6-2)21-35-16-12-23(13-17-35)32-31-33-25-20-28(38-4)27(37-3)19-24(25)30(34-31)36-14-8-7-9-15-36;1-26-17-12-15-16(13-18(17)27-2)23-20(22-14-6-8-21-9-7-14)24-19(15)25-10-4-3-5-11-25/h10-11,18-20,23H,5-9,12-17,21H2,1-4H3,(H,32,33,34);12-14,21H,3-11H2,1-2H3,(H,22,23,24).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine has a molecular weight of 921.20 g/mol, XLogP of 8.31, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is sourced from PubChem (CID 87638678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).