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

C55H72N10O6 — CID 87638079

IUPAC6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCOc1cc2nc(NC3CCN(Cc4ccc(OC)c(OCc5ccccc5)c4)CC3)nc(N3CCCCC3)c2cc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C35H43N5O4.C20H29N5O2/c1-41-30-13-12-26(20-33(30)44-24-25-10-6-4-7-11-25)23-39-18-14-27(15-19-39)36-35-37-29-22-32(43-3)31(42-2)21-28(29)34(38-35)40-16-8-5-9-17-40;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/h4,6-7,10-13,20-22,27H,5,8-9,14-19,23-24H2,1-3H3,(H,36,37,38);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyCVSKTQBQHLVGHU-UHFFFAOYSA-N
MW969.24 g/mol
LogP9.10
Rot. Bonds16

About 6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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 87638079) has the molecular formula C55H72N10O6 and a molecular weight of 969.24 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
PubChem CID87638079
Molecular FormulaC55H72N10O6
Molecular Weight969.24 g/mol
Exact Mass968.56
IUPAC Name6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCOc1cc2nc(NC3CCN(Cc4ccc(OC)c(OCc5ccccc5)c4)CC3)nc(N3CCCCC3)c2cc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C35H43N5O4.C20H29N5O2/c1-41-30-13-12-26(20-33(30)44-24-25-10-6-4-7-11-25)23-39-18-14-27(15-19-39)36-35-37-29-22-32(43-3)31(42-2)21-28(29)34(38-35)40-16-8-5-9-17-40;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/h4,6-7,10-13,20-22,27H,5,8-9,14-19,23-24H2,1-3H3,(H,36,37,38);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyCVSKTQBQHLVGHU-UHFFFAOYSA-N
XLogP9.10
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.24
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (CID 87638079) is 6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is COc1cc2nc(NC3CCN(Cc4ccc(OC)c(OCc5ccccc5)c4)CC3)nc(N3CCCCC3)c2cc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-N-[1-[(4-methoxy-3-phenylmethoxyphenyl)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 CVSKTQBQHLVGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4.C20H29N5O2/c1-41-30-13-12-26(20-33(30)44-24-25-10-6-4-7-11-25)23-39-18-14-27(15-19-39)36-35-37-29-22-32(43-3)31(42-2)21-28(29)34(38-35)40-16-8-5-9-17-40;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/h4,6-7,10-13,20-22,27H,5,8-9,14-19,23-24H2,1-3H3,(H,36,37,38);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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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 969.24 g/mol, XLogP of 9.10, 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-phenylmethoxyphenyl)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 87638079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).