(10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

C33H39N5O6 — CID 131942567

IUPAC(10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
SMILESCNc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)ccn1
InChIInChI=1S/C33H39N5O6/c1-34-30-19-25(12-14-35-30)33(42)38-16-13-29-28(20-38)36-31(40)21-37(15-3-17-39)32(41)11-8-23-6-9-26(10-7-23)44-27-5-2-4-24(18-27)22-43-29/h2,4-7,9-10,12,14,18-19,28-29,39H,3,8,11,13,15-17,20-22H2,1H3,(H,34,35)(H,36,40)/t28-,29-/m0/s1
InChIKeyULFXYCSTSMQZBX-VMPREFPWSA-N
MW601.70 g/mol
LogP2.99
Rot. Bonds5

About (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione

(10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (PubChem CID 131942567) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
PubChem CID131942567
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name(10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
SMILESCNc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)ccn1
InChIInChI=1S/C33H39N5O6/c1-34-30-19-25(12-14-35-30)33(42)38-16-13-29-28(20-38)36-31(40)21-37(15-3-17-39)32(41)11-8-23-6-9-26(10-7-23)44-27-5-2-4-24(18-27)22-43-29/h2,4-7,9-10,12,14,18-19,28-29,39H,3,8,11,13,15-17,20-22H2,1H3,(H,34,35)(H,36,40)/t28-,29-/m0/s1
InChIKeyULFXYCSTSMQZBX-VMPREFPWSA-N
XLogP2.99
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione (CID 131942567) is (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is CNc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)ccn1.
What is the InChIKey of (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
The InChIKey is ULFXYCSTSMQZBX-VMPREFPWSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-34-30-19-25(12-14-35-30)33(42)38-16-13-29-28(20-38)36-31(40)21-37(15-3-17-39)32(41)11-8-23-6-9-26(10-7-23)44-27-5-2-4-24(18-27)22-43-29/h2,4-7,9-10,12,14,18-19,28-29,39H,3,8,11,13,15-17,20-22H2,1H3,(H,34,35)(H,36,40)/t28-,29-/m0/s1.
What are the key properties of (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione?
(10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione has a molecular weight of 601.70 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-(3-hydroxypropyl)-13-[2-(methylamino)pyridine-4-carbonyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione is sourced from PubChem (CID 131942567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).