N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

C21H32N4O4 — CID 101226894

IUPACN-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESCCCCn1c(=O)c(NC(=O)C23CC4CC(CC2C4)C3)c(N)n(CCCO)c1=O
InChIInChI=1S/C21H32N4O4/c1-2-3-5-25-18(27)16(17(22)24(20(25)29)6-4-7-26)23-19(28)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12,22H2,1H3,(H,23,28)
InChIKeyVQNYAUSGANPVPP-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.54
Rot. Bonds8

About N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide

N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (PubChem CID 101226894) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
PubChem CID101226894
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide
SMILESCCCCn1c(=O)c(NC(=O)C23CC4CC(CC2C4)C3)c(N)n(CCCO)c1=O
InChIInChI=1S/C21H32N4O4/c1-2-3-5-25-18(27)16(17(22)24(20(25)29)6-4-7-26)23-19(28)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12,22H2,1H3,(H,23,28)
InChIKeyVQNYAUSGANPVPP-UHFFFAOYSA-N
XLogP1.54
TPSA119.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The IUPAC name of N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide (CID 101226894) is N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide.
What is the SMILES notation for N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The canonical SMILES for N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is CCCCn1c(=O)c(NC(=O)C23CC4CC(CC2C4)C3)c(N)n(CCCO)c1=O.
What is the InChIKey of N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
The InChIKey is VQNYAUSGANPVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-2-3-5-25-18(27)16(17(22)24(20(25)29)6-4-7-26)23-19(28)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12,22H2,1H3,(H,23,28).
What are the key properties of N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide?
N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-butyl-3-(3-hydroxypropyl)-2,6-dioxopyrimidin-5-yl]tricyclo[3.3.1.03,7]nonane-3-carboxamide is sourced from PubChem (CID 101226894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).