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

C50H70N10O8 — CID 87638724

IUPACN-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCCCCOc1cc(CN2CCC(Nc3nc(N4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)ccc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCOCC3)c2cc1OC
InChIInChI=1S/C31H43N5O5.C19H27N5O3/c1-5-6-15-41-29-18-22(7-8-26(29)37-2)21-35-11-9-23(10-12-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-16-40-17-14-36;1-25-16-11-14-15(12-17(16)26-2)22-19(21-13-3-5-20-6-4-13)23-18(14)24-7-9-27-10-8-24/h7-8,18-20,23H,5-6,9-17,21H2,1-4H3,(H,32,33,34);11-13,20H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyREVXRSFYVYVZCU-UHFFFAOYSA-N
MW939.17 g/mol
LogP6.40
Rot. Bonds17

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

N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine (PubChem CID 87638724) has the molecular formula C50H70N10O8 and a molecular weight of 939.17 g/mol. Its IUPAC name is N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine
PubChem CID87638724
Molecular FormulaC50H70N10O8
Molecular Weight939.17 g/mol
Exact Mass938.54
IUPAC NameN-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCCCCOc1cc(CN2CCC(Nc3nc(N4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)ccc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCOCC3)c2cc1OC
InChIInChI=1S/C31H43N5O5.C19H27N5O3/c1-5-6-15-41-29-18-22(7-8-26(29)37-2)21-35-11-9-23(10-12-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-16-40-17-14-36;1-25-16-11-14-15(12-17(16)26-2)22-19(21-13-3-5-20-6-4-13)23-18(14)24-7-9-27-10-8-24/h7-8,18-20,23H,5-6,9-17,21H2,1-4H3,(H,32,33,34);11-13,20H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyREVXRSFYVYVZCU-UHFFFAOYSA-N
XLogP6.40
TPSA171.21 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.17
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-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-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine?
The IUPAC name of N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine (CID 87638724) is N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine.
What is the SMILES notation for N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine?
The canonical SMILES for N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine is CCCCOc1cc(CN2CCC(Nc3nc(N4CCOCC4)c4cc(OC)c(OC)cc4n3)CC2)ccc1OC.COc1cc2nc(NC3CCNCC3)nc(N3CCOCC3)c2cc1OC.
What is the InChIKey of N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine?
The InChIKey is REVXRSFYVYVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5.C19H27N5O3/c1-5-6-15-41-29-18-22(7-8-26(29)37-2)21-35-11-9-23(10-12-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-16-40-17-14-36;1-25-16-11-14-15(12-17(16)26-2)22-19(21-13-3-5-20-6-4-13)23-18(14)24-7-9-27-10-8-24/h7-8,18-20,23H,5-6,9-17,21H2,1-4H3,(H,32,33,34);11-13,20H,3-10H2,1-2H3,(H,21,22,23).
What are the key properties of N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine?
N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine has a molecular weight of 939.17 g/mol, XLogP of 6.40, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine;6,7-dimethoxy-4-morpholin-4-yl-N-piperidin-4-ylquinazolin-2-amine is sourced from PubChem (CID 87638724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).