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

C51H70N10O6 — CID 87637464

IUPAC6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESC=CCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)ccc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C31H41N5O4.C20H29N5O2/c1-5-17-40-29-18-22(9-10-26(29)37-2)21-35-15-11-23(12-16-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-7-6-8-14-36;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/h5,9-10,18-20,23H,1,6-8,11-17,21H2,2-4H3,(H,32,33,34);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyGXFIHELGOFMBIT-UHFFFAOYSA-N
MW919.18 g/mol
LogP8.09
Rot. Bonds16

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

6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (PubChem CID 87637464) has the molecular formula C51H70N10O6 and a molecular weight of 919.18 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine.

Molecular Properties

Compound Name6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
PubChem CID87637464
Molecular FormulaC51H70N10O6
Molecular Weight919.18 g/mol
Exact Mass918.55
IUPAC Name6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESC=CCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)ccc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C31H41N5O4.C20H29N5O2/c1-5-17-40-29-18-22(9-10-26(29)37-2)21-35-15-11-23(12-16-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-7-6-8-14-36;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/h5,9-10,18-20,23H,1,6-8,11-17,21H2,2-4H3,(H,32,33,34);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyGXFIHELGOFMBIT-UHFFFAOYSA-N
XLogP8.09
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-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 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The IUPAC name of 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (CID 87637464) is 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-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 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The canonical SMILES for 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is C=CCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)ccc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The InChIKey is GXFIHELGOFMBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4.C20H29N5O2/c1-5-17-40-29-18-22(9-10-26(29)37-2)21-35-15-11-23(12-16-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-7-6-8-14-36;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/h5,9-10,18-20,23H,1,6-8,11-17,21H2,2-4H3,(H,32,33,34);12-14,21H,3-11H2,1-2H3,(H,22,23,24).
What are the key properties of 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine has a molecular weight of 919.18 g/mol, XLogP of 8.09, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is sourced from PubChem (CID 87637464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).